ACCESSION: MSBNK-Keio_Univ-KO000788
RECORD_TITLE: o-Fluorobenzoic acid; LC-ESI-QQ; MS2; CE:50 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 F024

CH$NAME: o-Fluorobenzoate
CH$NAME: 2-Fluorobenzoic acid
CH$NAME: 2-Fluorobenzoate
CH$NAME: o-Fluorobenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅FO₂
CH$EXACT_MASS: 140.02736
CH$SMILES: OC(=O)c(c1)c(F)ccc1
CH$IUPAC: InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
CH$LINK: CAS 445-29-4
CH$LINK: KEGG C02359
CH$LINK: NIKKAJI J26.901H
CH$LINK: PUBCHEM SID:5405
CH$LINK: INCHIKEY NSTREUWFTAOOKS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1060001

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 139
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-6db57a61066a3545a2cb
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  49.000 613862.0 44
  72.900 24752.5 2
  75.200 13801994.0 999
  78.900 84158.5 6
  95.100 103960.5 8
//