ACCESSION: MSBNK-Keio_Univ-KO000785
RECORD_TITLE: o-Fluorobenzoic 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 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 20 V

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

PK$SPLASH: splash10-0002-9000000000-0e484df3c9d53f9dbf78
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  44.900 9901.0 1
  74.900 13861400.0 81
  78.900 99010.0 1
  93.000 351485.5 2
  94.100 74257.5 1
  95.100 171569478.5 999
  108.400 19802.0 1
  138.900 792080.0 5
//