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MassBank Record: OUF00325

L-Serine; GC-EI-TOF; MS; 2 TMS; n TMS; RT:416.207 sec

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

ACCESSION: OUF00325
RECORD_TITLE: L-Serine; GC-EI-TOF; MS; 2 TMS; n TMS; RT:416.207 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$NAME: L-Serine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H7NO3
CH$EXACT_MASS: 105.04259
CH$SMILES: OC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
CH$LINK: CAS 56-45-1
CH$LINK: CHEBI 17115 32836 32837 33384
CH$LINK: CHEMSPIDER 5736
CH$LINK: KEGG C00065 D00016
CH$LINK: PUBCHEM CID:5951
CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID60883230

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$CHROMATOGRAPHY: RETENTION_INDEX 1251.937
AC$CHROMATOGRAPHY: RETENTION_TIME 416.207 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0159-0900000000-8e169037bcbe1dcd5de8
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  85 12 12
  86 29 29
  87 31 31
  88 56 56
  89 26 26
  90 6 6
  91 16 16
  98 2 2
  99 5 5
  100 79 79
  101 31 31
  102 40 40
  103 161 161
  104 12 12
  105 12 12
  111 1 1
  115 12 12
  116 999 999
  117 132 132
  118 51 51
  119 7 7
  128 2 2
  129 5 5
  130 77 77
  131 43 43
  132 687 687
  133 120 120
  134 40 40
  135 7 7
  143 6 6
  144 134 134
  145 17 17
  146 80 80
  147 124 124
  148 24 24
  149 19 19
  150 4 4
  159 53 53
  160 5 5
  188 17 17
  190 1 1
  203 2 2
  206 7 7
  213 1 1
  216 2 2
  217 1 1
  219 42 42
  220 6 6
  221 1 1
  228 1 1
  232 2 2
  234 34 34
  235 3 3
  250 1 1
  256 3 3
  257 1 1
  286 1 1
  314 1 1
  356 1 1
  379 1 1
  446 1 1
  488 2 2
//

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