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MassBank Record: OUF00322

L-(-)-Proline; GC-EI-TOF; MS; n TMS; RT:441.394 sec

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

ACCESSION: OUF00322
RECORD_TITLE: L-(-)-Proline; GC-EI-TOF; MS; n TMS; RT:441.394 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$NAME: L-(-)-Proline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H9NO2
CH$EXACT_MASS: 115.06333
CH$SMILES: OC(=O)C([H])(C1)NCC1
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 147-85-3
CH$LINK: CHEBI 17203 32862 32864
CH$LINK: CHEMSPIDER 128566
CH$LINK: KEGG C00148 D00035
CH$LINK: PUBCHEM 145742 6971047
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID5044021

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$CHROMATOGRAPHY: RETENTION_INDEX 1293.845
AC$CHROMATOGRAPHY: RETENTION_TIME 441.394 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0006-0900000000-119af746c347969e8ae7
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 12 12
  87 6 6
  88 1 1
  89 1 1
  92 1 1
  94 1 1
  95 2 2
  96 3 3
  97 4 4
  98 7 7
  99 14 14
  100 24 24
  101 10 10
  102 6 6
  103 17 17
  104 1 1
  105 3 3
  107 2 2
  110 2 2
  111 1 1
  112 2 2
  113 10 10
  114 2 2
  115 8 8
  116 2 2
  117 8 8
  118 2 2
  119 2 2
  122 1 1
  124 6 6
  125 1 1
  126 5 5
  127 4 4
  128 3 3
  129 1 1
  130 1 1
  131 14 14
  132 3 3
  133 19 19
  134 2 2
  139 2 2
  140 13 13
  141 10 10
  142 999 999
  143 137 137
  144 44 44
  145 4 4
  146 1 1
  147 92 92
  148 16 16
  149 8 8
  150 1 1
  154 1 1
  156 1 1
  158 2 2
  170 11 11
  171 1 1
  172 6 6
  173 1 1
  174 1 1
  175 5 5
  216 43 43
  217 9 9
  218 6 6
  244 5 5
  259 1 1
//

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