MassBank Record: KO009282

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Trimethoprim; LC-ESI-IT; MS4; m/z: 291/230/110; [M+H]+

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ACCESSION: 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: 290.13789000000002715751179493963718414306640625
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: COMPTOX DTXSID3023712
CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N
CH$LINK: KEGG C01965
CH$LINK: NIKKAJI J9.454D
CH$LINK: PUBCHEM SID:5066

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
//