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MassBank Record: OUF00316

L-(-)-Mandelic acid; GC-EI-TOF; MS; n TMS; RT:537.621 sec

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

ACCESSION: OUF00316
RECORD_TITLE: L-(-)-Mandelic acid; GC-EI-TOF; MS; n TMS; RT:537.621 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$NAME: L-Mandelic acid
CH$NAME: L-(-)-Mandelic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)[C@H](O)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
CH$LINK: CAS 611-71-2
CH$LINK: CHEBI 17656 32382
CH$LINK: CHEMSPIDER 11420
CH$LINK: KEGG C01983
CH$LINK: PUBCHEM CID:11914
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-SSDOTTSWSA-N
CH$LINK: COMPTOX DTXSID4046523

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$CHROMATOGRAPHY: RETENTION_INDEX 1470.823
AC$CHROMATOGRAPHY: RETENTION_TIME 537.621 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-004i-0900000000-bf406a068b57bcc07ca2
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  85 2 2
  86 1 1
  87 7 7
  88 2 2
  89 50 50
  90 54 54
  91 32 32
  92 3 3
  93 4 4
  95 2 2
  97 1 1
  99 1 1
  101 2 2
  102 4 4
  103 22 22
  104 23 23
  105 81 81
  106 17 17
  107 9 9
  108 1 1
  109 1 1
  111 3 3
  112 1 1
  113 1 1
  115 10 10
  116 2 2
  117 19 19
  118 21 21
  119 34 34
  120 5 5
  121 9 9
  122 1 1
  123 2 2
  129 1 1
  131 32 32
  132 6 6
  133 54 54
  134 9 9
  135 21 21
  136 3 3
  137 6 6
  138 1 1
  143 1 1
  145 9 9
  146 3 3
  147 382 382
  148 68 68
  149 100 100
  150 14 14
  151 4 4
  159 1 1
  161 4 4
  162 1 1
  163 55 55
  164 17 17
  165 12 12
  166 2 2
  177 7 7
  178 3 3
  179 999 999
  180 176 176
  181 53 53
  182 5 5
  191 1 1
  193 2 2
  195 1 1
  209 2 2
  237 1 1
  252 2 2
  253 71 71
  254 20 20
  255 8 8
  256 1 1
  281 9 9
  282 2 2
//

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