ACCESSION: MSBNK-Keio_Univ-KO004152
RECORD_TITLE: Trimethoprim; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 291
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0090000000-145bf44afce31ab82f64
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  74.100 49505.0 1
  83.100 39604.0 1
  114.300 24752.5 1
  139.800 14851.5 1
  142.900 128713.0 1
  152.400 49505.0 1
  157.100 64356.5 1
  160.400 14851.5 1
  177.000 69307.0 1
  201.500 14851.5 1
  209.100 19802.0 1
  212.000 44554.5 1
  213.700 54455.5 1
  214.900 113861.5 1
  226.800 99010.0 1
  230.000 34653.5 1
  230.900 311881.5 3
  231.400 128713.0 1
  233.100 54455.5 1
  249.100 39604.0 1
  255.100 24752.5 1
  256.400 19802.0 1
  258.800 74257.5 1
  273.500 39604.0 1
  274.500 49505.0 1
  275.600 39604.0 1
  291.400 105762482.0 999
//