MassBank Record: MSBNK-Keio_Univ-KO009282
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
//