ACCESSION: MSBNK-Keio_Univ-KO004173
RECORD_TITLE: Tolmetin; 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 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 30 V

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

PK$SPLASH: splash10-014i-0900000000-9898c207cc31a596d319
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.300 34653.5 1
  64.900 54455.5 1
  69.200 74257.5 1
  71.200 99010.0 1
  72.000 24752.5 1
  73.100 34653.5 1
  77.300 9901.0 1
  81.200 49505.0 1
  83.100 84158.5 1
  85.200 64356.5 1
  87.000 435644.0 3
  91.000 11509912.5 87
  92.400 49505.0 1
  93.000 79208.0 1
  94.100 455446.0 3
  97.200 94059.5 1
  99.300 84158.5 1
  101.900 24752.5 1
  104.900 34653.5 1
  106.300 24752.5 1
  109.000 2663369.0 20
  111.100 39604.0 1
  113.800 29703.0 1
  119.100 132544687.0 999
  120.100 79208.0 1
  121.300 59406.0 1
  127.500 24752.5 1
  128.400 9901.0 1
  137.800 24752.5 1
  141.300 29703.0 1
  148.900 14851.5 1
  166.300 2782181.0 21
  168.000 29703.0 1
  197.300 24752.5 1
  206.900 158416.0 1
  207.600 19802.0 1
  209.100 29703.0 1
  212.300 445545.0 3
  225.500 14851.5 1
  226.800 19802.0 1
  258.300 143564.5 1
//