MassBank Record: MSBNK-Osaka_Univ-OUF00294
ACCESSION: MSBNK-Osaka_Univ-OUF00294
RECORD_TITLE: L-2-Aminobutyric acid; GC-EI-TOF; MS; n TMS; RT:362.044 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: L-2-Aminobutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.06333
CH$SMILES: CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
CH$LINK: CAS
1492-24-6
CH$LINK: CHEBI
28340 35619
CH$LINK: CHEMSPIDER
72524
CH$LINK: COMPTOX
DTXSID10883684
CH$LINK: INCHIKEY
QWCKQJZIFLGMSD-VKHMYHEASA-N
CH$LINK: KEGG
C02356
CH$LINK: PUBCHEM
CID:80283
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1164.558
AC$CHROMATOGRAPHY: RETENTION_TIME 362.044 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-001i-0900000000-5659d6d78898cfc7e3e1
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
85 9 9
86 22 22
87 10 10
88 4 4
89 3 3
90 1 1
92 1 1
93 1 1
94 1 1
95 3 3
96 3 3
97 1 1
98 18 18
99 5 5
100 68 68
101 21 21
102 11 11
103 34 34
104 4 4
105 1 1
109 2 2
112 2 2
113 2 2
114 27 27
115 16 16
116 7 7
117 14 14
118 3 3
119 4 4
126 1 1
127 1 1
128 10 10
129 11 11
130 999 999
131 141 141
132 54 54
133 34 34
134 5 5
135 4 4
142 27 27
143 6 6
144 3 3
145 1 1
146 6 6
147 152 152
148 26 26
149 14 14
150 1 1
158 4 4
159 1 1
160 3 3
163 1 1
174 3 3
175 1 1
204 37 37
205 12 12
206 5 5
218 18 18
219 4 4
220 1 1
232 9 9
233 1 1
//
system version 2.2.8-SNAPSHOT