MassBank Record: MSBNK-Keio_Univ-KO000626
ACCESSION: MSBNK-Keio_Univ-KO000626
RECORD_TITLE: Diflunisal; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 249
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-5490000000-ec23e03578a95364b748
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
37.400 54455.5 4
45.100 108911.0 9
58.300 282178.5 22
59.400 6099016.0 480
62.800 29703.0 2
73.300 158416.0 12
75.000 19802.0 2
76.800 89109.0 7
80.100 79208.0 6
83.600 44554.5 4
90.800 19802.0 2
93.200 400990.5 32
95.100 29703.0 2
97.200 193069.5 15
99.000 178218.0 14
99.500 54455.5 4
104.700 49505.0 4
111.100 3980202.0 313
119.000 321782.5 25
120.800 89109.0 7
121.300 168317.0 13
122.200 74257.5 6
123.000 113861.5 9
127.100 39604.0 3
129.000 128713.0 10
137.300 178218.0 14
138.700 34653.5 3
141.300 539604.5 42
143.200 193069.5 15
146.900 34653.5 3
155.000 29703.0 2
157.300 148515.0 12
165.600 44554.5 4
169.000 69307.0 5
173.200 64356.5 5
179.000 34653.5 3
185.000 74257.5 6
186.900 405941.0 32
205.200 12688131.5 999
249.100 292079.5 23
//