ACCESSION: MSBNK-Eawag-EA019901
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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
CH$LINK: COMPTOX
DTXSID3023712
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0089-0290000000-32000410829186ca112c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.0585 C4H6N4+ 1 110.0587 -1.43
123.0667 C5H7N4+ 1 123.0665 1.52
181.0861 C10H13O3+ 1 181.0859 0.71
201.077 C10H9N4O+ 1 201.0771 -0.53
202.1221 C11H14N4+ 2 202.1213 3.77
230.1166 C12H14N4O+ 2 230.1162 1.51
232.096 C11H12N4O2+ 2 232.0955 2.3
245.1034 C12H13N4O2+ 1 245.1033 0.4
246.1121 C12H14N4O2+ 2 246.1111 4.03
247.119 C12H15N4O2+ 1 247.119 0.11
258.1113 C13H14N4O2+ 1 258.1111 0.75
259.1183 C13H15N4O2+ 1 259.119 -2.52
260.1266 C13H16N4O2+ 1 260.1268 -0.72
261.0985 C12H13N4O3+ 1 261.0982 1.05
275.1141 C13H15N4O3+ 1 275.1139 0.88
276.1218 C13H16N4O3+ 1 276.1217 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
//
