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MassBank Record: MSBNK-UFZ-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)

ACCESSION: MSBNK-UFZ-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
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$LINK: CHEMSPIDER 5376
CH$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 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$SPLASH: splash10-0259-0590000000-114c45037d358307bf34
PK$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
//

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