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MassBank Record: MSBNK-Osaka_Univ-OUF00221

D-(-)-alpha-Phenylglycine; GC-EI-TOF; MS; n TMS; RT:560.909 sec

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

ACCESSION: MSBNK-Osaka_Univ-OUF00221
RECORD_TITLE: D-(-)-alpha-Phenylglycine; GC-EI-TOF; MS; n TMS; RT:560.909 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$NAME: D-(-)-a-Phenylglycine
CH$NAME: D-(-)-alpha-Phenylglycine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C13H12N2O4S
CH$EXACT_MASS: 292.05178
CH$SMILES: Cc(c2)ccc(c2)NS(=O)(=O)c(c1)cc(cc1)N(=O)=O
CH$IUPAC: InChI=1S/C13H12N2O4S/c1-10-5-7-11(8-6-10)14-20(18,19)13-4-2-3-12(9-13)15(16)17/h2-9,14H,1H3
CH$LINK: CAS 875-74-1
CH$LINK: CHEBI 405167
CH$LINK: CHEMSPIDER 497028
CH$LINK: PUBCHEM CID:571647
CH$LINK: INCHIKEY ORIAXWVUHQXKKI-UHFFFAOYSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1516.666
AC$CHROMATOGRAPHY: RETENTION_TIME 560.909 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-004i-0900000000-9d0981c0b7f416c3898c
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  85 2 2
  86 5 5
  87 4 4
  88 1 1
  89 13 13
  90 12 12
  91 12 12
  92 2 2
  93 5 5
  95 1 1
  99 1 1
  100 4 4
  101 2 2
  102 4 4
  103 33 33
  104 48 48
  105 35 35
  106 33 33
  107 9 9
  108 1 1
  109 1 1
  111 1 1
  115 4 4
  116 3 3
  117 14 14
  118 9 9
  119 16 16
  120 5 5
  121 8 8
  122 1 1
  123 1 1
  125 1 1
  129 1 1
  130 32 32
  131 18 18
  132 34 34
  133 27 27
  134 7 7
  135 42 42
  136 7 7
  137 4 4
  143 1 1
  144 1 1
  145 4 4
  146 16 16
  147 110 110
  148 38 38
  149 14 14
  150 2 2
  160 5 5
  161 2 2
  162 75 75
  163 22 22
  164 7 7
  165 1 1
  174 1 1
  175 1 1
  176 17 17
  177 9 9
  178 999 999
  179 174 174
  180 50 50
  181 7 7
  190 13 13
  191 2 2
  192 1 1
  193 1 1
  252 29 29
  253 16 16
  254 6 6
  255 1 1
  264 1 1
  280 8 8
  281 3 3
//

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