MassBank Record: MSBNK-Keio_Univ-KO002782
ACCESSION: MSBNK-Keio_Univ-KO002782
RECORD_TITLE: Diclofenac; 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 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 296
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fr2-0690000000-0ad1d80cd74eb2ccbdb0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
57.100 163366.5 23
71.800 9901.0 1
73.900 29703.0 4
79.600 14851.5 2
87.000 89109.0 12
101.100 19802.0 3
103.300 9901.0 1
115.400 39604.0 6
117.200 74257.5 10
125.900 24752.5 3
131.000 94059.5 13
134.900 79208.0 11
142.100 24752.5 3
144.200 34653.5 5
149.000 7163373.5 999
153.300 44554.5 6
163.100 84158.5 12
164.100 74257.5 10
167.000 89109.0 12
170.300 876238.5 122
175.300 24752.5 3
179.900 74257.5 10
181.100 435644.0 61
187.100 14851.5 2
189.300 29703.0 4
192.200 400990.5 56
199.400 163366.5 23
203.100 14851.5 2
205.200 1495051.0 208
214.100 371287.5 52
215.100 4975252.5 694
219.000 24752.5 3
223.400 44554.5 6
227.100 39604.0 6
236.300 34653.5 5
250.200 5603966.0 782
261.400 29703.0 4
278.400 1039605.0 145
279.500 74257.5 10
296.300 514852.0 72
//