ACCESSION: MSBNK-Keio_Univ-KO001943
RECORD_TITLE: Tropic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-014i-0900000000-0707a13c8d1b580bfed2
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.200 247525.0 33
  97.100 341584.5 45
  100.700 89109.0 12
  103.300 2049507.0 273
  121.300 3712875.0 494
  135.100 886139.5 118
  147.200 34653.5 5
  165.300 7504958.0 999
//