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MassBank Record: KO001945

Tropic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001945
RECORD_TITLE: Tropic acid; LC-ESI-QQ; MS2; CE:30 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 T059

CH$NAME: Tropate
CH$NAME: Tropic acid
CH$NAME: alpha-(Hydroxymethyl)phenylacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O3
CH$EXACT_MASS: 166.06299
CH$SMILES: OCC(C(O)=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
CH$LINK: CAS 529-64-6 552-63-6
CH$LINK: CHEBI 30765
CH$LINK: KEGG C01456
CH$LINK: PUBCHEM SID:4633
CH$LINK: INCHIKEY JACRWUWPXAESPB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90862179

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udj-7900000000-495c56f61b6681befef5
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.100 163366.5 383
  74.900 69307.0 163
  78.900 198020.0 465
  80.000 9901.0 23
  90.900 138614.0 325
  96.900 74257.5 174
  102.800 425743.0 999
  122.700 24752.5 58
  148.900 262376.5 616
  165.200 79208.0 186
//

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