ACCESSION: MSBNK-Keio_Univ-KO009289
RECORD_TITLE: Tolmetin; LC-ESI-IT; MS3; m/z: 258/119; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T044
COMMENT: [MS2] KO009288

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 258/119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-3900000000-775530e40a68066a854f
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  55.1 7.23 1
  57.3 69.92 14
  58.3 12.07 2
  65.1 28.92 6
  66.2 2.62 1
  67.2 13.92 3
  71.2 235.76 48
  72.2 13.69 3
  77.1 3.69 1
  81.1 129.29 27
  85.2 5.85 1
  91.1 1728.31 355
  92.1 3.15 1
  107.1 11.15 2
  108.0 1.54 1
  109.1 4868.41 999
  110.1 10.92 2
  111.2 15.31 3
  113.2 10.69 2
  114.1 2.85 1
  119.0 288.76 59
  120.1 50.15 10
  132.0 0.77 1
  134.2 3.85 1
  136.9 5.69 1
  149.0 165.21 34
  150.0 14.92 3
  151.1 5.23 1
  162.2 1.23 1
  163.1 44.00 9
  164.1 12.23 3
  165.1 13.54 3
  169.1 6.23 1
  177.2 7.85 2
  185.1 9.61 2
  205.1 1.92 1
  206.0 20.84 4
  232.2 15.23 3
  235.1 19.00 4
  246.1 2.92 1
  258.6 3.00 1
  259.6 21.54 4
  260.7 155.76 32
  262.1 11.31 2
  263.3 12.62 3
  283.2 6.62 1
  289.3 22.69 5
  292.2 7.77 2
  293.2 5.85 1
  295.2 3.54 1
  305.2 30.61 6
  306.4 6.39 1
  309.0 10.61 2
//