ACCESSION: MSBNK-Keio_Univ-KO009282
RECORD_TITLE: Trimethoprim; LC-ESI-IT; MS4; m/z: 291/230/110; [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: [MS3] KO009279

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.70/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 291/230/110
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-08n9-5900000000-c051dd4ed38195f0fab0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.1 11.15 482
  68.2 8.40 363
  72.1 22.10 955
  76.2 2.07 89
  83.1 12.15 525
  109.0 19.02 822
  110.0 23.11 999
  111.0 3.77 163
  113.0 13.64 590
  126.0 6.57 284
  132.3 15.54 672
  133.5 1.79 77
  135.1 1.20 52
//