ACCESSION: MSBNK-Keio_Univ-KO004153
RECORD_TITLE: Trimethoprim; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0006-0090000000-68ca013641f0c338b3a2
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  123.100 1153466.5 18
  138.900 49505.0 1
  142.900 84158.5 1
  152.300 29703.0 1
  157.000 44554.5 1
  159.700 54455.5 1
  160.500 34653.5 1
  161.300 24752.5 1
  170.700 29703.0 1
  174.800 29703.0 1
  179.400 19802.0 1
  181.200 54455.5 1
  190.000 34653.5 1
  201.300 24752.5 1
  211.800 29703.0 1
  214.000 34653.5 1
  218.000 9901.0 1
  229.800 94059.5 1
  230.100 1252476.5 19
  231.600 54455.5 1
  233.300 39604.0 1
  238.400 19802.0 1
  244.500 19802.0 1
  247.600 84158.5 1
  257.300 24752.5 1
  258.500 455446.0 7
  259.700 39604.0 1
  261.300 608911.5 9
  274.700 49505.0 1
  275.500 386139.0 6
  276.500 500000.5 8
  291.400 65554521.0 999
//