ACCESSION: MSBNK-Keio_Univ-KO004171
RECORD_TITLE: Tolmetin; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-0090000000-5053b1021a81c4668b54
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  67.700 44554.5 1
  70.800 14851.5 1
  74.000 34653.5 1
  77.800 247525.0 1
  82.000 148515.0 1
  86.800 608911.5 4
  88.700 74257.5 1
  91.100 34653.5 1
  94.000 574258.0 3
  98.700 24752.5 1
  104.900 34653.5 1
  114.800 14851.5 1
  119.100 11846546.5 68
  142.200 84158.5 1
  143.200 34653.5 1
  147.500 9901.0 1
  152.400 54455.5 1
  156.700 34653.5 1
  166.100 64356.5 1
  190.000 14851.5 1
  191.500 9901.0 1
  194.000 148515.0 1
  197.800 19802.0 1
  198.300 14851.5 1
  200.100 24752.5 1
  208.800 49505.0 1
  212.900 29703.0 1
  213.800 19802.0 1
  223.500 633664.0 4
  226.500 138614.0 1
  240.200 123762.5 1
  241.500 1752477.0 10
  244.400 24752.5 1
  258.400 173529876.5 999
//