MassBank Record: OUF01000

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L-Alanine; GC-EI-QQ; MS; 2 TBDMS; RT:565.74 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//