ACCESSION: MSBNK-BAFG-CSL2311093879
RECORD_TITLE: 4-Hydroxytrimethoprim; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0f7t-9200000000-81efc3f651afa95613c4
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  43.0369 6.6 291
  52.0237 7.5 331
  54.039 4.3 190
  55.0229 8.1 358
  60.0595 0.9 39
  64.0355 0.8 35
  65.0413 2 88
  68.0269 1.1 48
  69.0118 1.5 66
  69.0266 0.5 22
  69.0482 6.8 300
  77.0417 4.3 190
  78.0477 1.8 79
  79.057 1.8 79
  80.0161 15.3 676
  86.0371 0.6 26
  89.0404 6 265
  90.0469 1.4 61
  91.0556 4.6 203
  93.0352 0.8 35
  94.0419 1.5 66
  95.0513 0.7 30
  97.0408 22.6 999
  102.0359 0.7 30
  105.0344 0.9 39
  106.0395 0.5 22
  107.0494 1.5 66
  109.067 0.6 26
  116.0511 0.5 22
  118.0415 0.5 22
  121.0286 0.9 39
  122.0358 2.5 110
  123.0416 0.8 35
  130.0294 0.6 26
  136.0524 1 44
  137.0594 2.9 128
  138.0707 0.6 26
  139.0617 5.8 256
  144.0481 0.4 17
  148.0526 2.7 119
  149.0233 0.4 17
  151.0364 0.8 35
  158.0237 0.4 17
//
