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Running head: Science assignment ( chemistry)

Science assignment (chemistry)

Name:

Institute
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Running head: Science assignment ( chemistry)

Spectrometer

Mass Spectrometry is a powerful and essential analytical method (de Gouw and Warneke, 2007).

The schematic label diagram of the mass spectrometer is shown below:

Time flight mass spectrometry has four significant levels that explain the principle of mass

spectrometry (Blake, Monks, and Ellis, 2009).

1. Process of ionization

2. Acceleration process

3. Drift speed of ions

4. Detection phase

A sample of substances may be ionized by electron spray or electron impact in the first level. In

this stage, samples are overwhelmed by the electrons and become ionized.

Y(s)  Y+ +e-
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Running head: Science assignment ( chemistry)

This positive ion is called a molecular ion or M+ ion and can move towards a negative ion when

passing through the negative charges.

In the second level, the acceleration process is carried out in which lighter ions of the sample are

moved fast, and heavy ions are moved slow depending on the sample. In the portions, all ion gets

the same kinetic energy.

In the third level of the mass spectrometer, these ions are forced to move in the flight tube. This

process is called time flight of mass spectrometry. Indeed, the time of flight of these ions

depends on their drift speed.

The fourth level of mass spectrometry is called the detection stage. At this stage, a positive ion of

the sample collides with the negative charge plate, and detection has occurred. When a positive

ion is reached near the plate, it gains the electron from the plate and produces a current. This

detection plate is linked with a computer and generates the mass of the spectrum.

The equation that governs the time of flight is given below:

1 2
Ek = m v
2

And v=❑
√ 2 Ek
m

Also, we know that from Newton's equation of motion

s=vt

❑
And t= SV
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Running head: Science assignment ( chemistry)

s
t=
So,
√
❑ 2 Ek
m

This completes the principles of time of flight of mass spectrometry.

Q: Identify the m/z ratio and base peak.

Ans: Organic sample of pentane substances may be ionized by electron spray or electron impact.

In this way, pentane is overwhelmed by the electrons and becomes ionized.

Y(s)  Y+ +e-

Here Y is represented by pentane, i.e., C5H12. This positive action is called a molecular ion or M+

ion and can move towards a negative ion when passing through the negative charges. In the

second level, the acceleration process is carried out in which lighter ions of pentane are moved

fast. In this portion, all ion gets the same kinetic energy (Medeiros and Simoneit, 2007). Finally,

in the third level of the mass spectrometer, these ions are forced to move in the flight tube. This

process is called time flight of mass spectrometry. Indeed, pentane ions' flight time depends on

their drift speed. After that, these pentane ions are moved into the detection phase of the mass

spectrometer (Worton et al., 2017). At this stage, a positive ion of pentane collides with the

negative charge plate, and detection has occurred. When a positive ion is reached close to the

plate, it gets the electron from the negatively charged plate and produces a current, and a

computer program detects that current, and the following diagram is produced (Liu et al., 2021).
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Running head: Science assignment ( chemistry)

It's essential to understand that the pattern of lines in the above diagram of the mass spectrum of

a pentane sample gives you somewhat very strange patterns as compared to the pattern of lines in

the mass spectrum of a substance (Ellefson, Denison, and Weber, 1976). In the spectrum of

pentane, every line provides various isotopes of that pentane. In this substance, every line

symbolizes a quite changed fragment generated when the pentane ion splits up.

In the above figure demonstrating the mass spectrum of pentane, the peak generated by the

hardest ion going out of the machine (at m/z = 72) is because of the molecular ion of pentane.

The highest peak within the above figure (here m/z = 43) is said to be the base peak. It is

normally provided an random height of hundred, and the peak of apart from this is estimated

comparative to it. The base peak is the highest line due to it embodies the coarsest fragment

pentane ion to be produced - either due to there are multiple paths in which it might be generated

during fragmentation of the original pentane ion or due to the reason of its exceptional stability.

Q: suggest possible fragment ions:

Ans: The reason of line of the peak is 57 is not there are five carbon atoms

e.g., the atomic mass of carbon is 12 and 5*12=60.

It is because four carbon atoms after one methyl radical leaves after the ionization of pentane, for

example, C4H9 +.

e.g., four carbon atoms, and each carbon atom has a mass of 12.

4*12=48 with the addition of 9 hydrogen atom-like 9*1=9

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Running head: Science assignment ( chemistry)

As a result of this.

48+9=57.

Chemical equation:

C5H12  , C4H9 + + CH3-

Similarly, the peak at m/z = 43 can be produced in the same fashion. This is a game of numbers

and how many cations and anions are formed. In this case, the m/z ratio is 43 because of the

creation C3H7 ion. Also, the peak at m/z = 29 can be generated in the same way. This is a game of

numbers and how many cations and anions are formed. In this case, the m/z ratio is 29 because

of the creation of the ethyl ion.

Q: Butane ion C4H10

Ans: The reason of line of the peak is 58 is due to there are four carbon atoms

e.g., the atomic mass of carbon is 12 and 4*12=48.

And ten hydrogen atoms, so, 10*1=10

If we add the atomic mass of all these elements of butane, we get 48+10=58. So, the first peak of

butane is due to this reason.

The second peak occurs at 43 because of the emission of methyl ion (CH3-). In this case, three

carbon atoms after one methyl radical leaves after the ionization of butane, and we get C3H7 +.

e.g., three carbon atoms and each carbon atom has a mass of 12.
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Running head: Science assignment ( chemistry)

3*12=36 with the addition of 7 hydrogen atom-like 7*1=7

As a result of this.

36+7=43.

The third peak occurs at 29 because of the emission of ethyl ions. In this case, two carbon atoms

after one ethyl radical leaves after the ionization of butane, and we get C2H5 +.

e.g., two carbon atoms, and each carbon atom have a mass of 12.

2*12=24 with the addition of 5 hydrogen atom-like 5*1=5

As a result of this.

24+5=29

The fourth peak occurs at 15 because of the emission of propyl ion. In this case, one carbon atom

after one propyl radical leaves after the ionization of butane, and we get CH3 +.

e.g., one carbon atom and each carbon atom has a mass of 12.

1*12=12 with the addition of 3 hydrogens atom-like 3*1=3

As a result of this.

12+3=15.

Skeletal formula of butane:

Ans: n-butane, I.e., primary butane, and iso or secondary butane. The skeletal formula of the

isomers of butane is shown below.

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Running head: Science assignment ( chemistry)

Q: Isomers spectrum:

Ans: Isobutane produces the same mass spectrum as mentioned above.

e.g., the first peak occurs at 58, and the second peak occurs at 43, then at 29, and then at 15, as

shown below.
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Running head: Science assignment ( chemistry)

Q: Summarize the principle behind the infra-red spectroscopy

Ans: It is clear that from many studies, the I.R. spectroscopy machine uses the idea that

molecules were able to attract by the different frequencies of the visible region that are

distinctive of the subsequent structure of the substance (Ghosh, Ostrander, and Zanni, 2017). All

kinds of energies are contingent on the structure of the substance surfaces, the related vibronic

coupling, and the mass consistent with the atoms. For example, the compound may attract the

energy included in the input light, and the output is a speedier rotation or more distinct

vibrations.

Q: I.R. spectrum of organic molecules.

(i) Region between the 1000cm-1 and 1550 cm-1.

Ans: The region to the right-hand side of the diagram (1000cm-1 and 1550 cm-1) generally has

a set of very intricate collection of “absorption”. All of them are primarily due to entire way

of “bending vibrations” inside the compound. It is known as the fingerprint region.

Fingerprint regions in I.R. spectroscopy are the portions where are every bending vibrations

are observed in spectroscopy (Çarçabal et al., 2004). It is defined in this way so due to this

definition it may be utilized to detect in-diagnosed or couple of several organic compounds

by examination the troughs towards the right hand direction of the spectroscopy response

(Petersen et al., 2014).

(ii) Functional group

Ans: ketone functional group, e.g., C=0

(iii) Spectrum of 2-butanol or butanone

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Running head: Science assignment ( chemistry)

Ans: This picture belongs to 2-butanone because the ketone group is sp2 hybridized, and they

cannot offer any shield against the anisotropy created by this functional group.

Q: prediction of carbonyl functional group

Ans: The carbonyl or C=O functional group is the ideal and complete collection of functional

group for exposure by infrared (I.R.) spectroscopy due to its spreading vibration peak is

strong and is situated in a distinctive range of wavenumber. Carbonyl enlargement lines in

the graph usually lie in the region between 1900 and 1600 cm-1 (suppose every peak point

are represented in wavenumber units), a comparatively specific region of the I.R. spectrum.

As a result of this this region is frequently declared as the carbonyl expanded area . Thi

carbonyl expanded lines of region is may be the typical illustration of a collection of

wavenumber, a peak point in the lines of spectrum that demonstrating up aggravated in a solo

and comparatively small range of wavenumber. More specificlly, one can say that this

property of carbonyl functional group makes it more expanded and one of the simples I.R.

highest point of line spectrum to smudge and designate. The reason of this attribute, and I.R.

spectrometer is, in few aspects, the ideal carbonyl identifier.

Q:1HNMR spectroscopy

Ans: Every charge particle either may electrons or particle in the nucleus continuously spinning

around their orbit. This property of nuclei in the molecules is utilized and design a NMR

machine on the bases of spinning property of all charged nuclei. Whenever this charged nuclei is

placed in the environment of an outer magnetic field, then it behave as a transducer which are

responsible to transmit the energy from ground state of molecules to the valence shell of

molecules usually a fixed energy gap between them. This transfer of energy has occurred at the
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Running head: Science assignment ( chemistry)

cost of wavelength that has inverse relationship with to radio wave frequencies, and if the spin

came back to to its ground state energy level then a photon of wave is emitted of the similar

frequency. The generated frequency signal that contest this emission is calculated in multiple

ways of approaches and prepared to get an NMR spectrum for the corresponding nuclei (Lam

and Simpson, 2008).

Q: number of peaks in 1HNMR spectroscopy

Ans: If we count the number of highest point of the line spectrum then it gives us the count of

distinctive surrounding of the hydrogen atoms are in. The proportion of the regions beneath the

highest point gives you the proportion of the count of hydrogen atoms in all of these

surrounding.

Q: Area under the peaks of 1HNMR spectroscopy

Ans: The area under each peak is proportional to the number of that type of hydrogen atom in the

molecule. The modern basic 1H NMR experiment involves irradiating and simultaneously

exciting a wide bandwidth of proton frequencies. All spin populations of the proton nuclei have

their spin state reversed with a carefully calibrated Rf pulse that delivers the correct amount of

power for the correct duration. As each spin relaxes back to equilibrium, it emits a photon of Rf

energy. This energy packet has a specific frequency (a product of the chemical shift) and a

specific intensity - it is a quantum packet of energy. If two nuclei of the same frequency each

emit a photon of energy, the intensity of that frequency detected will be twice as large as a single

nucleus emitting a photon of energy. Across the entire frequency range, the data collected in the
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Running head: Science assignment ( chemistry)

free induction decay is the sum product of all frequencies and their intensities. The Fourier

transform function then converts this time-domain data into the preferred frequency domain

spectrum (Masui and Hong, 2005).

(c): what molecules are used as a reference and chemical shift is 0

Ans: Tetramethylsilane is used for this purpose.

(d): what information does the chemical shift gives

Ans: Chemical shift links to little alterations in resonant frequency. This changes is because of

various molecular surrounding of nuclei. The only proton of hydrogen ¹H of a polymer such as

fat, such as, are snuggled inside the large-chain triglycerides and beaded by the clouds of

electrons. These electron clouds partly protect the hydrogen protons of fats from the entire

influence of an outer magnetic field when applied. In the water molecule its ¹H protons although,

are low secure due to their electron clouds are force departed from them by the extremely

electronegative element of oxygen atom.

Q: C3H6O2 generated peaks in 1HNMR spectroscopy.

Ans: Nuclear Magnetic Resonance signals can have a various counts of highest point of the line

spectrum (the number of points). It is known as the splitting of the signal or the multiplicity. Signal

splitting is such a process which are able to the very new and related characteristic form

Nuclear Magnetic Resonance spectroscopy a complete weapon in finding the structures. In this

way the value in a small bit but foremost, just proceed the theory of signal splitting. The easiest

signal comprises of one line and it is known as a single, followed by the doublet, triplet, etc. A
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Running head: Science assignment ( chemistry)

signal with greater than 7 consecutive lines is knows as to a multiplet. From in the table, this

splitting pattern matches the Hydroxyacetone.

Q: Identify C2H6O.

Ans: splitting patterns of this compound indicate that it is ethanol.

Q: structural formula of C4H8O

Ans: There are, in total, eight isomers possible from C4H8O, which include aldehyde, ketone,
alcohol, and ether.

 Butanal HCOCH2CH2CH2CH3 (aldehyde)

 2-Butanone (methyl ethyl ketone) CH3COCH2CH3 (ketone)
 Cyclobutanol (ring compound) —CH2CHOHCH2CH2—
 1,2-epoxy butane (epoxide) CH2OCHCH2CH3.
 cis-2,3 epoxy butane.
 trans-2,3 epoxy butane.
 2-button-1-ol (crotyl alcohol) CH3CH: CHCH2OH.
 3-buten-1-ol (allylcarbiol) CH2:CHCH2CH2OH.
But the information from the graph above shows molecules belong to the aldehyde group.

Q: Empirical formula of C5H10O2 compound.

Ans: from the graph and data in the table, this compound is Ethyl propionate.
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Running head: Science assignment ( chemistry)

References

Blake, R.S., Monks, P.S. and Ellis, A.M. (2009). Proton-Transfer Reaction Mass

Spectrometry. Chemical Reviews, 109(3), pp.861–896. doi:10.1021/cr800364q.

Çarçabal, P., Kroemer, R.T., Snoek, L.C., Simons, J.P., Bakker, J.M., Compagnon, I.,

Meijer, G. and Helden, G. von (2004). Hydrated complexes of tryptophan: ion dip infrared

spectroscopy in the 'molecular fingerprint region, 100–2000 cm−1. Physical Chemistry Chemical

Physics, [online] 6(19), pp.4546–4552. doi:10.1039/B411757C.

de Gouw, J. and Warneke, C. (2007). Measurements of volatile organic compounds in the

earth’s atmosphere using proton-transfer-reaction mass spectrometry. Mass Spectrometry

Reviews, 26(2), pp.223–257. doi:10.1002/mas.20119.

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Ellefson, R.E., Denison, A.B. and Weber, J.H. (1976). Optically modified mass spectrum

of n-pentane. Chemical Physics Letters, [online] 37(1), pp.175–179. doi:10.1016/0009-

2614(76)80190-X.

Ghosh, A., Ostrander, J.S. and Zanni, M.T. (2017). Watching Proteins Wiggle: Mapping

Structures with Two-Dimensional Infrared Spectroscopy. Chemical Reviews, 117(16), pp.10726–

10759. doi:10.1021/acs.chemrev.6b00582.

Lam, B. and Simpson, A.J. (2008). Direct 1H NMR spectroscopy of dissolved organic

matter in natural waters. The Analyst, 133(2), pp.263–269. doi:10.1039/b713457f.

‌Liu, C., Zeng, J., Sinues, P., Fang, M., Zhou, Z. and Li, X. (2021). Quantification of

volatile organic compounds by secondary electrospray ionization-high resolution mass

spectrometry. Analytica Chimica Acta, [online] 1180, p.338876. doi:10.1016/j.aca.2021.338876.

Masui, H. and Hong, H. (2005). Spec2D:  A Structure Elucidation System Based on 1H

NMR and H−H COSY Spectra in Organic Chemistry. Journal of Chemical Information and

Modeling, 46(2), pp.775–787. doi:10.1021/ci0502810.

Medeiros, P.M. and Simoneit, B.R.T. (2007). Analysis of sugars in environmental

samples by gas chromatography-mass spectrometry. Journal of Chromatography A, 1141(2),

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Sujecki, S., Abdel-Moneim, N., Tang, Z., Furniss, D., Seddon, A. and Bang, O. (2014). Mid-

infrared supercontinuum covering the 1.4–13.3 μm molecular fingerprint region using ultra-high
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N.A. chalcogenide step-index fibre. Nature Photonics, 8(11), pp.830–834.

doi:10.1038/nphoton.2014.213.

‌Worton, D.R., Decker, M., Isaacman-VanWertz, G., Chan, A.W.H., Wilson, K.R. and

Goldstein, A.H. (2017). Improved molecular level identification of organic compounds using

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