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MassBank Record: KO000627

Diflunisal; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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