MassBank Record: KO000402

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trans-Cinnamic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000402
RECORD_TITLE: trans-Cinnamic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C016

CH$NAME: trans-Cinnamate
CH$NAME: trans-Cinnamic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8O2
CH$EXACT_MASS: 148.05243
CH$SMILES: OC(=O)C=Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
CH$LINK: CAS 140-10-3
CH$LINK: CHEBI 15669
CH$LINK: KEGG C00423
CH$LINK: NIKKAJI J2.024I
CH$LINK: PUBCHEM SID:3713
CH$LINK: INCHIKEY WBYWAXJHAXSJNI-VOTSOKGWSA-N
CH$LINK: COMPTOX DTXSID5022489

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 147
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-e3a4fcaa911f14d3790d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.800 69307.0 1
  58.700 108911.0 1
  70.600 29703.0 1
  72.700 19802.0 1
  77.200 950496.0 10
  85.200 1089110.0 12
  87.300 1589110.5 18
  89.100 74257.5 1
  100.700 188119.0 2
  101.700 34653.5 1
  103.000 90445635.0 999
  119.200 79208.0 1
  129.000 267327.0 3
  147.000 11752487.0 130
//