ACCESSION: MSBNK-BAFG-CSL2311093872
RECORD_TITLE: 4-Hydroxytrimethoprim; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 4-Hydroxytrimethoprim
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C14H18N4O4
CH$EXACT_MASS: 306.1328
CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N
CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)
CH$LINK: CAS 112678-48-5
CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.43 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0ued-9100000000-f666b968fa62128022d8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  43.0384 7.2 846
  51.0283 0.6 70
  52.0237 8.4 987
  54.0387 4 470
  55.0228 6 705
  55.0464 0.6 70
  60.0593 0.6 70
  64.0359 0.5 58
  65.0419 2.3 270
  66.0515 0.8 94
  68.0287 0.6 70
  69.0117 1.1 129
  69.0477 4.4 517
  77.0407 4.9 575
  78.0489 0.9 105
  79.0563 1.7 199
  80.0153 8 940
  89.0403 6 705
  90.0478 1.4 164
  91.0427 0.4 47
  91.0553 3.2 376
  93.0344 0.6 70
  94.0433 1.5 176
  95.0497 0.5 58
  97.0409 8.5 999
  105.0333 0.7 82
  107.0474 1.7 199
  116.0498 0.5 58
  121.0309 0.8 94
  122.0363 1 117
  130.0289 0.8 94
  136.0515 0.6 70
  137.0623 1 117
  139.0624 1.9 223
  148.0533 0.8 94
//
