ACCESSION: MSBNK-Keio_Univ-KO000796
RECORD_TITLE: 3-Fluorobenzoic 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 F032

CH$NAME: 3-Fluorobenzoate
CH$NAME: 3-Fluorobenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅FO₂
CH$EXACT_MASS: 140.02736
CH$SMILES: OC(=O)c(c1)cc(F)cc1
CH$IUPAC: InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
CH$LINK: CAS 455-38-9
CH$LINK: KEGG C02364
CH$LINK: NIKKAJI J47.806G
CH$LINK: PUBCHEM SID:5409
CH$LINK: INCHIKEY MXNBDFWNYRNIBH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4060020

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

PK$SPLASH: splash10-00dj-9000000000-8cdbab9b28966facde6f
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  48.900 49505.0 4
  74.900 12490111.5 999
  79.100 673268.0 54
  95.000 10376248.0 830
//