ACCESSION: MSBNK-Keio_Univ-KO004174
RECORD_TITLE: Tolmetin; 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 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 40 V

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

PK$SPLASH: splash10-014l-6900000000-439955132bb3d3d37cf7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  54.900 49505.0 1
  57.300 34653.5 1
  63.100 14851.5 1
  65.200 123762.5 2
  67.300 34653.5 1
  69.000 69307.0 1
  71.300 39604.0 1
  72.700 39604.0 1
  73.900 24752.5 1
  77.300 34653.5 1
  79.900 59406.0 1
  84.900 59406.0 1
  86.800 178218.0 3
  91.000 41366378.0 766
  91.800 282178.5 5
  93.100 465347.0 9
  94.300 336634.0 6
  96.400 29703.0 1
  97.400 59406.0 1
  98.700 64356.5 1
  107.300 24752.5 1
  108.100 212871.5 4
  109.100 6950502.0 129
  110.300 89109.0 2
  118.400 59406.0 1
  119.100 53965400.5 999
  120.100 232673.5 4
  121.000 212871.5 4
  126.400 24752.5 1
  138.300 54455.5 1
  148.000 336634.0 6
  166.400 2138616.0 40
  195.600 9901.0 1
  197.200 24752.5 1
  207.300 69307.0 1
  208.700 14851.5 1
  212.100 69307.0 1
//