MassBank Record: KO001944



 Tropic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001944
RECORD_TITLE: Tropic 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 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
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 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-1900000000-cf3d140f67eaa24f0ccb PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 59.300 326733.0 85 74.700 24752.5 6 78.500 29703.0 8 90.900 346535.0 90 96.800 311881.5 81 100.800 103960.5 27 103.000 3851489.0 999 121.100 49505.0 13 121.500 19802.0 5 123.000 69307.0 18 135.200 54455.5 14 135.400 39604.0 10 146.900 14851.5 4 148.900 495050.0 128 150.200 153465.5 40 165.000 851486.0 221 //