ACCESSION: MSBNK-Keio_Univ-KO004175
RECORD_TITLE: Tolmetin; LC-ESI-QQ; MS2; CE:50 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 T044

CH$NAME: Tolmetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₅NO₃
CH$EXACT_MASS: 257.10519
CH$SMILES: OC(=O)Cc(c2)n(C)c(c2)C(=O)c(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
CH$LINK: CAS 26171-23-3
CH$LINK: KEGG C07149
CH$LINK: NIKKAJI J20.519B
CH$LINK: PUBCHEM SID:9358
CH$LINK: INCHIKEY UPSPUYADGBWSHF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2043951

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 258
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9200000000-aed48305fd97ea83af6d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.200 59406.0 1
  65.100 1371288.5 32
  67.300 79208.0 2
  69.300 74257.5 2
  72.900 24752.5 1
  80.300 29703.0 1
  82.000 34653.5 1
  87.400 54455.5 1
  91.100 42430735.5 999
  92.300 519802.5 12
  93.100 1009902.0 24
  93.800 188119.0 4
  97.000 94059.5 2
  108.200 123762.5 3
  109.100 2905943.5 68
  119.100 8950504.0 211
  120.000 59406.0 1
  121.200 89109.0 2
  148.100 198020.0 5
  166.300 292079.5 7
  190.700 34653.5 1
//