MassBank Record: MSBNK-Osaka_Univ-OUF01000
ACCESSION: MSBNK-Osaka_Univ-OUF01000
RECORD_TITLE: L-Alanine; GC-EI-QQ; MS; 2 TBDMS; RT:565.74 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$NAME: L-Alanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H7NO2
CH$EXACT_MASS: 89.04768
CH$SMILES: CC(N)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
CH$LINK: CAS
56-41-7
CH$LINK: CHEBI
16977
CH$LINK: KEGG
C00041
CH$LINK: KNAPSACK
C00001332
CH$LINK: NIKKAJI
J9.168E
CH$LINK: PUBCHEM 3343
CH$LINK: INCHIKEY
QNAYBMKLOCPYGJ-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID20873899
AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7890A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 1527.00369913687
AC$CHROMATOGRAPHY: RETENTION_TIME 565.74 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_FORM C15H35NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 317.22063
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)
PK$SPLASH: splash10-0a4i-1940000000-5def9f7c902aaf1ef607
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
55 1 1
56 2 2
57 9 9
58 6 6
59 25 25
60 3 3
61 3 3
66 3 3
70 2 2
73 294 294
74 27 27
75 36 36
76 2 2
77 1 1
83 1 1
84 1 1
85 5 5
86 16 16
87 7 7
89 1 1
92 1 1
94 12 12
99 7 7
100 36 36
101 22 22
102 24 24
103 63 63
104 6 6
105 4 4
113 1 1
114 5 5
115 21 21
116 4 4
117 16 16
118 8 8
119 15 15
120 2 2
128 17 17
129 6 6
130 6 6
131 10 10
132 27 27
133 56 56
134 10 10
135 6 6
142 11 11
143 3 3
144 3 3
145 15 15
147 449 449
148 73 73
149 38 38
150 4 4
151 1 1
156 4 4
158 999 999
159 146 146
160 62 62
161 7 7
162 2 2
170 3 3
173 2 2
174 7 7
175 4 4
176 2 2
186 3 3
188 3 3
189 31 31
190 6 6
191 3 3
202 4 4
203 2 2
216 5 5
217 2 2
232 441 441
233 94 94
234 39 39
235 5 5
258 1 1
260 410 410
261 93 93
262 36 36
263 5 5
264 1 1
274 13 13
275 3 3
276 1 1
302 19 19
303 5 5
304 2 2
//
system version 2.2.8-SNAPSHOT