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MassBank Record: OUF00452

Sarcosine; GC-EI-TOF; MS; n TMS; RT:339.929 sec

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

ACCESSION: OUF00452
RECORD_TITLE: Sarcosine; GC-EI-TOF; MS; n TMS; RT:339.929 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$NAME: Sarcosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H7NO2
CH$EXACT_MASS: 89.04768
CH$SMILES: CNCC(O)=O
CH$IUPAC: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
CH$LINK: CAS 107-97-1
CH$LINK: CHEMSPIDER 99878
CH$LINK: PUBCHEM 111314
CH$LINK: INCHIKEY FSYKKLYZXJSNPZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1047025

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$CHROMATOGRAPHY: RETENTION_INDEX 1130.403
AC$CHROMATOGRAPHY: RETENTION_TIME 339.929 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-014i-0900000000-3703e9255c5a3d53576e
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  85 1 1
  86 29 29
  87 13 13
  88 9 9
  89 3 3
  94 2 2
  99 1 1
  100 14 14
  101 13 13
  102 12 12
  103 20 20
  104 2 2
  105 4 4
  113 1 1
  114 6 6
  115 8 8
  116 999 999
  117 123 123
  118 43 43
  119 8 8
  120 1 1
  131 17 17
  132 3 3
  133 17 17
  134 3 3
  135 1 1
  144 15 15
  145 2 2
  146 5 5
  147 198 198
  148 32 32
  149 16 16
  150 1 1
  151 2 2
  161 2 2
  175 5 5
  190 39 39
  191 8 8
  192 3 3
  204 1 1
  218 20 20
  219 4 4
  220 1 1
  233 13 13
  234 2 2
//

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