ACCESSION: MSBNK-Keio_Univ-KO004154
RECORD_TITLE: Trimethoprim; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-008c-0290000000-d56028ecf88d373b83bd
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  81.100 148515.0 9
  110.200 603961.0 38
  111.100 113861.5 7
  112.000 14851.5 1
  123.200 9702980.0 608
  124.400 108911.0 7
  143.100 133663.5 8
  151.100 54455.5 3
  152.300 44554.5 3
  152.900 19802.0 1
  160.400 69307.0 4
  160.700 14851.5 1
  181.000 663367.0 42
  187.000 39604.0 2
  188.200 29703.0 2
  201.100 524753.0 33
  202.300 277228.0 17
  208.400 14851.5 1
  213.000 79208.0 5
  215.300 128713.0 8
  217.100 79208.0 5
  217.500 44554.5 3
  219.000 39604.0 2
  227.500 34653.5 2
  228.200 14851.5 1
  229.100 772278.0 48
  230.200 15945560.5 999
  231.100 69307.0 4
  232.500 128713.0 8
  233.400 242574.5 15
  244.900 103960.5 7
  245.300 425743.0 27
  246.100 633664.0 40
  247.500 930694.0 58
  249.000 34653.5 2
  257.400 861387.0 54
  258.500 1371288.5 86
  259.600 163366.5 10
  260.300 252475.5 16
  261.300 7504958.0 470
  275.500 4861391.0 305
  276.500 836634.5 52
  291.500 15678233.5 982
//