ACCESSION: MSBNK-Keio_Univ-KO009278
RECORD_TITLE: Trimethoprim; LC-ESI-IT; MS3; m/z: 291/261; [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 T033
COMMENT: [MS2] KO009277

CH$NAME: Trimethoprim
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₈N₄O₃
CH$EXACT_MASS: 290.13789
CH$SMILES: COc(c1)c(OC)c(OC)cc(Cc(c2)c(N)nc(N)n2)1
CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
CH$LINK: CAS 738-70-5
CH$LINK: KEGG C01965
CH$LINK: NIKKAJI J9.454D
CH$LINK: PUBCHEM SID:5066
CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023712

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 0.90/0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 291/261
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0950000000-538c6c8ac6f8d148afaf
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  81.1 21.70 31
  94.1 6.54 9
  96.2 11.30 16
  98.0 9.15 13
  106.1 14.92 22
  111.1 687.93 992
  112.2 41.00 59
  121.1 8.92 13
  123.1 651.85 940
  124.1 386.06 557
  125.0 5.54 8
  136.0 2.23 3
  146.0 13.84 20
  147.1 3.15 5
  148.1 2.92 4
  149.0 14.30 21
  150.1 8.77 13
  151.1 160.30 231
  152.1 13.54 20
  167.0 2.85 4
  173.1 8.23 12
  174.1 692.74 999
  175.1 72.76 105
  176.9 1.61 2
  186.1 3.77 5
  189.1 9.31 13
  191.1 50.92 73
  192.1 3.08 4
  197.8 6.69 10
  200.1 17.62 25
  201.0 15.69 23
  202.2 21.31 31
  205.0 4.77 7
  213.1 5.54 8
  214.0 7.23 10
  215.1 15.62 23
  216.0 34.54 50
  217.0 37.16 54
  218.2 1.38 2
  219.1 134.99 195
  220.0 33.84 49
  227.0 3.69 5
  228.0 4.85 7
  229.1 2.31 3
  230.2 4.85 7
  231.1 12.00 17
  232.1 42.07 61
  233.1 400.10 577
  234.1 6.54 9
  242.1 66.53 96
  243.1 39.46 57
  244.1 245.74 354
  245.1 285.84 412
  246.1 132.83 192
  259.1 11.85 17
  260.1 7.23 10
  261.1 89.68 129
  334.2 3.15 5
//