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MSBNK-MSSJ-MSJ02338.txt
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MSBNK-MSSJ-MSJ02338.txt
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ACCESSION: MSBNK-MSSJ-MSJ02338
RECORD_TITLE: (2S)-2-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS
DATE: 2022.09.30
AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: Original ID of the mass spectral data is 2201a1T2_ei.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 200 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. The m/z value was adjusted with 316.21281.
CH$NAME: (2S)-2-Aminobutanoic acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.0633285
CH$SMILES: CC[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
CH$LINK: CHEMSPIDER 72524
CH$LINK: INCHIKEY QWCKQJZIFLGMSD-VKHMYHEASA-N
CH$LINK: PUBCHEM CID:80283
AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS He, 1 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS UI 122-5532UI US0462866H (Agilent, Wilmington, USA) with the length 30 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temperature for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 9.49 min.
MS$FOCUSED_ION: DERIVATIVE_FORM C16H37NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 331.23628
MS$FOCUSED_ION: DERIVATIVE_TYPE 2TBDMS
PK$SPLASH: splash10-00di-8940000000-884c474dc3df520725aa
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
27.023 0.4404 4
28.985 0.3314 3
29.039 3.1998 32
30.035 0.2341 2
31.0 0.7914 8
39.024 0.6329 6
41.039 4.7998 48
42.043 0.2336 2
43.0 2.3582 24
44.003 0.4993 5
44.98 0.6616 7
45.016 4.7611 48
46.014 0.393 4
46.995 0.8853 9
54.035 0.3684 4
55.018 0.6254 6
55.055 0.3924 4
56.061 1.034 10
57.016 0.4876 5
57.071 6.8401 68
57.103 0.1391 1
58.024 3.3255 33
58.066 2.8263 28
59.032 17.0817 171
60.03 1.5806 16
61.011 0.7028 7
66.022 0.8892 9
69.033 0.2838 3
70.017 0.1694 2
71.032 0.3309 3
72.039 0.7157 7
73.047 100 999
73.47 0.2578 3
73.755 0.2018 2
74.048 8.4505 84
74.394 0.1382 1
74.429 0.1466 1
75.027 9.1873 92
76.027 0.6506 6
77.024 0.4209 4
80.534 0.4645 5
81.027 0.6479 6
82.013 0.1889 2
83.032 0.2816 3
84.028 0.4053 4
85.047 1.3542 14
86.043 1.9201 19
87.048 0.4612 5
88.058 0.2116 2
93.525 0.2614 3
94.55 1.1318 11
95.048 0.3162 3
97.046 0.2419 2
98.043 1.5791 16
99.063 1.1226 11
100.059 2.5342 25
101.036 1.2194 12
101.536 0.2545 3
101.988 0.2047 2
102.039 0.2089 2
103.021 5.9447 59
104.022 0.4453 4
105.02 0.3899 4
108.548 0.9006 9
113.072 0.2038 2
114.074 5.0833 51
115.004 0.504 5
115.088 3.3478 33
116.007 0.1553 2
116.09 1.802 18
117.019 2.297 23
117.09 0.3516 4
118.016 0.6568 7
119.035 1.016 10
128.053 0.8664 9
129.038 1.1017 11
130.04 0.384 4
131.035 1.2561 13
132.031 4.3591 44
132.084 0.5065 5
133.051 7.833 78
134.051 1.1462 11
135.047 0.5933 6
142.069 1.6116 16
143.073 0.4774 5
144.049 0.1958 2
145.069 0.8565 9
146.046 0.5007 5
147.066 27.901 279
148.067 4.4817 45
148.151 0.1366 1
149.063 2.163 22
150.063 0.2452 2
156.121 0.637 6
158.056 0.2482 2
159.074 0.3636 4
160.062 3.367 34
161.064 0.605 6
162.059 0.2969 3
170.136 0.2309 2
172.062 0.1826 2
172.152 92.6657 926
172.804 0.2728 3
173.083 0.278 3
173.154 13.5789 136
173.731 0.1969 2
173.84 0.1258 1
174.04 0.4284 4
174.078 0.3288 3
174.151 3.589 36
175.1 0.1513 2
175.154 0.3896 4
188.093 0.3194 3
189.113 1.0433 10
190.114 0.2861 3
202.073 0.9042 9
203.075 0.1946 2
216.124 0.3641 4
217.109 0.1682 2
246.171 36.4113 364
246.48 0.1384 1
246.865 0.1278 1
247.172 8.0828 81
247.418 0.1321 1
248.169 3.1336 31
249.171 0.4782 5
274.166 29.5422 295
275.168 6.8419 68
276.165 2.617 26
277.166 0.3942 4
288.218 1.2531 13
289.221 0.3179 3
302.197 1.3803 14
303.199 0.3965 4
316.213 1.7575 18
317.216 0.4491 4
318.213 0.1927 2
//