ACCESSION: MSBNK-Keio_Univ-KO009288
RECORD_TITLE: Tolmetin; LC-ESI-IT; MS2; m/z: 258; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-014i-1900000000-3399455ef4fbd98a64d3
PK$ANNOTATION: m/z struct. num formula mass
  91.1 1 1 C7H7 91.05478
  119.1 1 1 C8H7O 119.04969
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  65.0 2574.82 1
  77.0 291.92 1
  78.1 2343.41 1
  81.2 1433.29 1
  91.1 216295.45 46
  92.4 558.32 1
  93.1 3766.28 1
  94.1 318128.22 68
  95.3 2853.07 1
  96.2 1925.86 1
  97.1 607.66 1
  107.1 1903.15 1
  108.0 727.33 1
  109.1 88548.00 19
  113.2 1292.85 1
  119.1 4675429.31 999
  119.9 4928.21 1
  120.5 140.51 1
  122.1 41196.69 9
  125.1 753.54 1
  132.9 188.95 1
  137.3 592.99 1
  149.0 1390.20 1
  157.0 1105.61 1
  158.1 176.13 1
  164.0 425.36 1
  166.1 13277.37 3
  209.3 170.87 1
  212.1 19847.34 4
  223.1 208.63 1
  234.1 355.14 1
  240.1 21960.09 5
  241.3 1583.82 1
  247.1 744.05 1
  257.2 3861.15 1
  258.2 14874.36 3
  260.4 592.60 1
  290.3 253.90 1
//