MassBank Record: MSBNK-Keio_Univ-KO000667
ACCESSION: MSBNK-Keio_Univ-KO000667
RECORD_TITLE: Diclofenac; LC-ESI-QQ; MS2; CE:40 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 D128
CH$NAME: Diclofenac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H11Cl2NO2
CH$EXACT_MASS: 295.01668
CH$SMILES: OC(=O)Cc(c2)c(ccc2)Nc(c(Cl)1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
CH$LINK: CAS
15307-86-5
CH$LINK: KEGG
C01690
CH$LINK: NIKKAJI
J8.557J
CH$LINK: PUBCHEM
SID:4831
CH$LINK: INCHIKEY
DCOPUUMXTXDBNB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6022923
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 294
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-4910000000-4c58f3f969da3d86e23c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
34.800 74257.5 555
68.100 54455.5 407
125.100 133663.5 999
178.500 99010.0 740
214.500 39604.0 296
//