ACCESSION: MSBNK-Keio_Univ-KO009277
RECORD_TITLE: Trimethoprim; LC-ESI-IT; MS2; m/z: 291; [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 T033

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90

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

PK$SPLASH: splash10-00e9-0690000000-693e14cc9adc7eb2f25a
PK$ANNOTATION: m/z struct. num formula mass
  123.1 1 1 C5H7N4 123.06707
  181.1 1 1 C10H13O3 181.08647
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  81.1 10350.87 10
  83.0 386.15 1
  91.1 393.58 1
  92.2 781.20 1
  95.0 36.79 1
  96.0 505.93 1
  97.1 241.01 1
  106.1 2762.67 3
  107.1 866.09 1
  109.1 2139.92 2
  110.1 25234.65 24
  111.1 5788.35 6
  115.0 303.92 1
  120.1 1004.68 1
  121.0 36.41 1
  122.0 343.21 1
  123.1 1037743.21 999
  124.1 4052.02 4
  125.0 852.84 1
  135.1 108.32 1
  136.1 376.99 1
  137.1 2062.15 2
  138.1 1572.85 2
  142.1 240.74 1
  147.1 250.75 1
  148.1 3513.18 3
  151.1 243.31 1
  157.0 392.35 1
  161.2 794.54 1
  166.0 672.25 1
  170.0 175.58 1
  173.1 138.49 1
  174.0 1395.04 1
  175.1 690.28 1
  178.1 358.30 1
  179.0 1055.56 1
  181.1 95157.71 92
  181.9 176.13 1
  183.0 292.66 1
  185.0 510.46 1
  186.1 786.70 1
  187.1 7090.01 7
  188.0 307.39 1
  197.1 70.20 1
  198.1 1819.18 2
  198.9 374.33 1
  200.1 1575.04 2
  201.1 16359.78 16
  202.1 11677.84 11
  209.6 49.67 1
  211.1 233.38 1
  211.9 41.36 1
  213.1 4607.99 4
  215.1 3960.36 4
  216.0 366.57 1
  217.1 2138.68 2
  218.0 236.51 1
  219.1 208.79 1
  221.2 100.77 1
  227.1 1223.40 1
  228.1 1073.72 1
  229.1 29165.43 28
  230.1 833475.91 802
  231.1 3960.63 4
  232.1 6582.18 6
  233.1 1255.37 1
  235.1 314.18 1
  239.0 1411.31 1
  240.2 1519.78 1
  241.1 2014.97 2
  243.1 1849.89 2
  244.1 7788.93 7
  245.1 19584.74 19
  246.1 5720.59 6
  247.1 25407.71 24
  248.1 327.50 1
  251.5 316.02 1
  257.2 13927.74 13
  258.1 160696.29 155
  259.1 16658.03 16
  260.2 16667.29 16
  261.1 277563.56 267
  262.6 525.81 1
  273.2 194.64 1
  274.2 763.91 1
  275.2 122596.22 118
  276.2 100902.44 97
  276.9 383.58 1
  277.8 778.33 1
  278.7 152.76 1
  280.0 62.43 1
  283.6 101.09 1
  285.9 58.74 1
  291.2 48956.18 47
  292.7 103.02 1
//