ACCESSION: MSBNK-Keio_Univ-KO009279
RECORD_TITLE: Trimethoprim; LC-ESI-IT; MS3; m/z: 291/230; [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 0.90/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 291/230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0ik9-0980000000-d50119c9a2b5dab92ae7
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  54.1 5.45 1
  55.7 5.00 1
  65.2 2.55 1
  67.2 16.10 1
  68.2 294.46 10
  69.1 33.85 1
  70.2 6.50 1
  71.3 21.75 1
  72.1 154.71 5
  78.2 2.45 1
  79.5 12.80 1
  81.1 457.77 16
  82.2 29.80 1
  83.1 690.73 24
  84.1 12.45 1
  85.2 16.70 1
  86.2 20.15 1
  87.2 3.75 1
  91.1 181.11 6
  92.1 74.60 3
  94.1 21.50 1
  95.0 51.55 2
  96.1 29.95 1
  97.1 4.85 1
  98.1 95.50 3
  99.5 5.80 1
  105.0 7.75 1
  106.1 37.35 1
  107.1 27.25 1
  109.1 726.58 25
  110.1 28521.49 999
  111.1 3207.57 112
  112.3 6.40 1
  113.0 57.60 2
  115.1 2.80 1
  119.1 16.35 1
  120.1 1206.75 42
  121.1 26.85 1
  122.0 149.35 5
  123.1 12970.16 454
  124.0 1000.33 35
  125.1 27.95 1
  126.0 78.15 3
  127.0 4.35 1
  128.4 16.40 1
  130.9 3.40 1
  134.1 17.05 1
  135.0 262.26 9
  136.1 68.45 2
  137.0 119.95 4
  142.0 16.35 1
  143.0 57.30 2
  144.1 15.35 1
  146.1 79.25 3
  147.0 11.40 1
  148.1 200.66 7
  149.2 43.65 2
  150.1 5.25 1
  151.1 42.30 1
  154.9 14.25 1
  156.0 33.45 1
  158.1 33.85 1
  159.0 36.30 1
  160.0 267.56 9
  161.1 541.17 19
  162.1 142.16 5
  163.1 46.85 2
  169.2 9.95 1
  170.1 50.55 2
  171.1 263.36 9
  172.1 33.00 1
  173.0 132.21 5
  174.1 133.15 5
  175.1 223.61 8
  176.0 71.65 3
  184.0 98.80 3
  185.1 214.41 8
  186.1 117.50 4
  187.1 3956.99 139
  188.0 270.36 9
  189.1 287.26 10
  190.1 4.15 1
  196.1 25.45 1
  196.9 22.50 1
  198.1 597.08 21
  199.1 7.10 1
  201.1 9974.33 349
  202.1 11197.80 392
  203.1 166.21 6
  211.1 53.30 2
  212.1 221.01 8
  213.1 2938.57 103
  214.1 222.01 8
  215.1 3469.82 122
  216.0 28.55 1
  217.1 2215.74 78
  218.2 25.70 1
  219.1 20.05 1
  228.1 5.25 1
  229.1 8613.66 302
  230.1 3105.46 109
  230.9 7.15 1
  245.1 8542.98 299
  246.1 411.46 14
  247.2 29.70 1
  248.9 8.15 1
  262.3 17.55 1
//