MassBank Record: EA019901



 Trimethoprim; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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: 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 //