ACCESSION: MSBNK-BAFG-CSL2311093886
RECORD_TITLE: 4-Hydroxytrimethoprim; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-000b-9500000000-9f4bdcf5284a66dda90f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  43.0382 5 75
  52.0236 4.5 67
  54.0389 4.2 63
  55.0234 7.7 115
  60.0599 1.6 24
  69.049 9.2 138
  77.0405 2 30
  78.0505 0.7 10
  79.0566 1.2 18
  80.0156 22.8 342
  89.04 2 30
  90.0479 1.7 25
  91.0564 3 45
  94.045 0.9 13
  95.0495 0.7 10
  97.0416 66.6 999
  106.0413 1 15
  107.0497 1.8 27
  118.0419 0.8 12
  120.0574 1.2 18
  122.0348 5.4 81
  123.0446 1.7 25
  136.0526 2.5 37
  137.0596 4 60
  138.0659 1 15
  139.0621 41.6 624
  148.0525 10 150
  151.0398 1.8 27
  165.0567 1 15
  173.0472 1.3 19
  181.0849 3.9 58
//
