ACCESSION: MSBNK-BAFG-CSL2311093882
RECORD_TITLE: 4-Hydroxytrimethoprim; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0002-9200000000-0bd5e8cc10fddf5e25d4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0373 7.7 185
  52.024 7.3 176
  54.0384 5.4 130
  55.0229 9.5 229
  60.0597 1 24
  65.0426 0.7 16
  69.01 1.2 28
  69.0238 0.6 14
  69.0485 9 217
  77.0405 2.9 69
  78.0493 1.2 28
  79.0565 1.3 31
  79.0675 0.7 16
  80.0155 21.9 528
  86.036 0.6 14
  89.04 3.5 84
  90.0485 2.3 55
  91.0551 4.6 111
  93.0415 0.5 12
  94.0421 1.5 36
  95.0493 1.1 26
  97.0404 41.4 999
  105.0334 1 24
  106.0423 0.5 12
  107.048 1.9 45
  109.0634 0.8 19
  116.0511 0.6 14
  120.0579 0.7 16
  121.0265 0.7 16
  122.0362 2.2 53
  123.0443 1.4 33
  136.0511 1.6 38
  137.0602 4 96
  138.0673 0.6 14
  139.0614 13.4 323
  144.0449 0.7 16
  148.0519 5.3 127
  149.0227 0.8 19
  151.0382 0.8 19
  158.0225 0.7 16
  165.0527 0.9 21
  181.0849 1 24
//
