ACCESSION: EA019901
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; 35%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 199
CH$NAME: Trimethoprim
CH$NAME: 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine
CH$NAME: 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18N4O3
CH$EXACT_MASS: 290.1379
CH$SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
CH$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: CHEBI 45924
CH$LINK: KEGG C01965
CH$LINK: PUBCHEM CID:5578
CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5376
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.1463
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  110.0585 1 C4H6N4+ 110.0587 -1.43
  123.0667 1 C5H7N4+ 123.0665 1.52
  181.0861 1 C10H13O3+ 181.0859 0.71
  201.077 1 C10H9N4O+ 201.0771 -0.53
  202.1221 1 C11H14N4+ 202.1213 3.77
  230.1166 1 C12H14N4O+ 230.1162 1.51
  232.096 1 C11H12N4O2+ 232.0955 2.3
  245.1034 1 C12H13N4O2+ 245.1033 0.4
  246.1121 1 C12H14N4O2+ 246.1111 4.03
  247.119 1 C12H15N4O2+ 247.119 0.11
  258.1113 1 C13H14N4O2+ 258.1111 0.75
  259.1183 1 C13H15N4O2+ 259.119 -2.52
  260.1266 1 C13H16N4O2+ 260.1268 -0.72
  261.0985 1 C12H13N4O3+ 261.0982 1.05
  275.1141 1 C13H15N4O3+ 275.1139 0.88
  276.1218 1 C13H16N4O3+ 276.1217 0.25
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  110.0585 8362.1 3
  123.0667 1409770.1 637
  181.0861 231176.3 104
  201.077 8995.7 4
  202.1221 11859.7 5
  230.1166 2209551.9 999
  232.096 30554.5 13
  245.1034 137398.4 62
  246.1121 23752.5 10
  247.119 96578.3 43
  258.1113 861424.9 389
  259.1183 26098.4 11
  260.1266 64258.9 29
  261.0985 979049.9 442
  275.1141 544049.7 245
  276.1218 525999.2 237
