MassBank Record: UF410602



 Trimethoprim; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF410602
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4106

CH$NAME: Trimethoprim CH$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: COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC 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 D00145 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.856 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.1452 MS$FOCUSED_ION: PRECURSOR_M/Z 291.1452 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-2lz0000000-114c45037d358307bf34 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0448 C4H5N2+ 1 81.0447 1.07 110.0588 C4H6N4+ 1 110.0587 0.89 111.0666 C4H7N4+ 1 111.0665 1.13 123.0667 C5H7N4+ 1 123.0665 1.41 124.0745 C5H8N4+ 1 124.0743 1.43 148.052 C9H8O2+ 1 148.0519 0.6 151.0392 C8H7O3+ 1 151.039 1.75 174.0666 C9H8N3O+ 1 174.0662 2.13 175.0982 C9H11N4+ 1 175.0978 1.88 181.086 C10H13O3+ 1 181.0859 0.29 187.0981 C10H11N4+ 1 187.0978 1.35 188.1059 C10H12N4+ 1 188.1056 1.47 188.1194 C13H16O+ 1 188.1196 -0.82 191.093 C9H11N4O+ 1 191.0927 1.4 200.106 C11H12N4+ 1 200.1056 1.54 201.0775 C12H11NO2+ 2 201.0784 -4.51 201.1138 C11H13N4+ 1 201.1135 1.51 202.122 C11H14N4+ 2 202.1213 3.3 213.1144 C12H13N4+ 2 213.1135 4.39 215.0933 C11H11N4O+ 2 215.0927 2.65 216.1009 C11H12N4O+ 2 216.1006 1.57 217.1089 C11H13N4O+ 2 217.1084 2.25 219.0774 C11H11N2O3+ 1 219.0764 4.48 227.0931 C12H11N4O+ 2 227.0927 1.52 229.1087 C12H13N4O+ 2 229.1084 1.41 230.1167 C12H14N4O+ 2 230.1162 1.98 232.0958 C13H14NO3+ 2 232.0968 -4.34 233.1036 C11H13N4O2+ 2 233.1033 1.36 243.0882 C12H11N4O2+ 2 243.0877 2.13 244.0723 C12H10N3O3+ 1 244.0717 2.45 244.095 C12H12N4O2+ 1 244.0955 -2.13 245.1037 C12H13N4O2+ 2 245.1033 1.67 247.1193 C12H15N4O2+ 2 247.119 1.21 257.1037 C13H13N4O2+ 1 257.1033 1.52 259.083 C12H11N4O3+ 1 259.0826 1.77 259.1196 C13H15N4O2+ 1 259.119 2.44 261.0987 C12H13N4O3+ 1 261.0982 1.86 275.1144 C13H15N4O3+ 1 275.1139 2.03 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 81.0448 115000.6 247 110.0588 221571.6 476 111.0666 60437.5 129 123.0667 464473.3 999 124.0745 40061.4 86 148.052 8614.3 18 151.0392 36326.3 78 174.0666 64577 138 175.0982 12391.3 26 181.086 8268.5 17 187.0981 86631.3 186 188.1059 6696.7 14 188.1194 3352 7 191.093 31028.1 66 200.106 12573.6 27 201.0775 10549.6 22 201.1138 140994.2 303 202.122 7687 16 213.1144 2911.7 6 215.0933 32287.6 69 216.1009 18461.7 39 217.1089 17538.3 37 219.0774 5023.9 10 227.0931 6170 13 229.1087 228254 490 230.1167 42923.3 92 232.0958 215007.3 462 233.1036 215340.2 463 243.0882 10460.9 22 244.0723 4792.8 10 244.095 3116.7 6 245.1037 172151.4 370 247.1193 17864.8 38 257.1037 213423.1 459 259.083 55927 120 259.1196 6213.4 13 261.0987 171007.6 367 275.1144 116265.3 250 //