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MSBNK-MSSJ-MSJ02370.txt
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MSBNK-MSSJ-MSJ02370.txt
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ACCESSION: MSBNK-MSSJ-MSJ02370
RECORD_TITLE: 4-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 3TMS
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 2201g1M3_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 304.15843.
CH$NAME: 4-Aminobutanoic acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.0633285
CH$SMILES: C(CC(=O)O)CN
CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
CH$LINK: CHEMSPIDER 116
CH$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:119
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.16 min.
MS$FOCUSED_ION: DERIVATIVE_FORM C13H33NO2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 319.18191
MS$FOCUSED_ION: DERIVATIVE_TYPE 3TMS
PK$SPLASH: splash10-00di-4901000000-f418db8e3dfea2e13811
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
41.04 0.7658 8
43.001 0.8905 9
44.009 0.7305 7
44.98 0.478 5
45.016 5.4274 54
46.016 0.3142 3
46.996 0.5288 5
55.019 0.2831 3
57.017 0.3289 3
58.024 0.8369 8
59.032 7.0254 70
60.032 0.5243 5
61.012 0.5441 5
68.05 1.0984 11
69.034 1.2524 13
70.023 0.1611 2
71.032 0.2953 3
72.04 0.9936 10
73.048 55.9357 559
73.213 0.1272 1
73.426 0.1449 1
73.469 0.1673 2
74.049 4.5785 46
75.027 7.811 78
76.028 0.5713 6
77.024 0.4833 5
85.048 0.4519 5
86.043 6.8522 68
86.12 0.1049 1
87.044 0.5866 6
88.039 0.2839 3
98.044 0.3444 3
99.026 0.1858 2
99.062 0.248 2
100.005 0.8181 8
100.058 3.1135 31
101.02 0.2857 3
101.06 0.323 3
102.023 0.1341 1
102.074 0.3788 4
112.058 0.4024 4
113.025 0.233 2
114.021 0.2025 2
114.074 1.0477 10
115.039 0.3285 3
116.036 0.8742 9
117.055 1.049 10
118.055 0.1639 2
119.036 0.3114 3
128.09 0.3627 4
129.045 0.4 4
130.051 3.6996 37
131.038 1.3578 14
132.044 0.4168 4
133.051 3.301 33
134.052 0.4754 5
135.048 0.2464 2
140.053 0.3282 3
140.089 0.6442 6
142.068 2.2486 22
143.053 5.749 57
144.062 1.3255 13
144.568 1.0121 10
145.065 0.5163 5
146.082 1.1564 12
147.066 22.2783 223
148.067 3.5062 35
149.063 1.7846 18
150.066 0.1834 2
156.084 1.1505 11
157.073 0.3884 4
158.082 0.8812 9
159.084 0.2039 2
160.096 0.2201 2
170.083 0.1995 2
172.098 3.8073 38
173.1 0.7124 7
174.041 0.3861 4
174.114 100 999
174.586 0.2153 2
174.766 0.3036 3
175.115 18.1731 182
175.711 0.2212 2
176.112 7.9401 79
176.709 0.1435 1
177.113 0.9702 10
178.111 0.1804 2
186.114 0.2426 2
187.121 0.2621 3
204.097 0.1474 1
214.105 0.4258 4
216.088 2.998 30
217.089 0.5766 6
218.086 0.2844 3
219.102 0.1589 2
230.14 0.5868 6
246.135 3.1669 32
247.136 0.678 7
248.133 0.2941 3
288.126 0.207 2
304.158 20.6557 206
305.16 5.9197 59
306.157 2.8967 29
307.158 0.5743 6
308.156 0.1409 1
//