MassBank Record: MSBNK-Keio_Univ-KO002911
ACCESSION: MSBNK-Keio_Univ-KO002911
RECORD_TITLE: 4-Fluoroaniline; 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 F048
CH$NAME: 4-Fluoroaniline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6FN
CH$EXACT_MASS: 111.04843
CH$SMILES: Nc(c1)ccc(F)c1
CH$IUPAC: InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
CH$LINK: CAS
371-40-4
CH$LINK: KEGG
C11014
CH$LINK: NIKKAJI
J33.843E
CH$LINK: PUBCHEM
SID:13197
CH$LINK: INCHIKEY
KRZCOLNOCZKSDF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9022027
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 112
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9100000000-78c1eb4748ac026c3741
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
67.000 49505.0 88
67.900 94059.5 168
69.300 133663.5 239
76.300 24752.5 44
80.100 198020.0 354
94.900 559406.5 999
112.200 94059.5 168
112.800 34653.5 62
//