MassBank Record: MSBNK-Keio_Univ-KO000627
ACCESSION: MSBNK-Keio_Univ-KO000627
RECORD_TITLE: Diflunisal; 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 D058
CH$NAME: Diflunisal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H8F2O3
CH$EXACT_MASS: 250.04415
CH$SMILES: Fc(c2)cc(F)c(c2)c(c1)cc(C(O)=O)c(O)c1
CH$IUPAC: InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
CH$LINK: CAS
22494-42-4
CH$LINK: KEGG
C01691
CH$LINK: NIKKAJI
J3.155K
CH$LINK: PUBCHEM
SID:4832
CH$LINK: INCHIKEY
HUPFGZXOMWLGNK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5022932
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 249
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9550000000-2fa065aea811fa7b6c5a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
45.100 128713.0 22
58.100 311881.5 54
59.100 5811887.0 999
75.000 54455.5 9
77.000 34653.5 6
80.000 495050.0 85
80.300 103960.5 18
82.900 74257.5 13
92.900 376238.0 65
94.700 24752.5 4
95.900 118812.0 20
97.000 123762.5 21
99.000 79208.0 14
108.300 39604.0 7
111.100 2653468.0 456
118.900 732674.0 126
120.800 44554.5 8
121.200 123762.5 21
122.100 44554.5 8
123.200 79208.0 14
136.900 74257.5 13
143.200 49505.0 9
157.000 470297.5 81
165.300 94059.5 16
176.700 64356.5 11
178.800 54455.5 9
179.400 89109.0 15
185.200 341584.5 59
203.500 14851.5 3
205.400 5034658.5 865
//