ACCESSION: MSBNK-BAFG-CSL2311091280
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 305.1255
MS$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$SPLASH: splash10-014i-0940000000-3feb52f11472b8f04f7a
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  41.018 1.2 292
  41.0418 0.2 48
  42.0021 0.9 219
  66.0116 0.6 146
  78.0372 0.2 48
  81.037 0.3 73
  92.0294 0.3 73
  103.028 0.3 73
  117.0217 0.3 73
  118.036 2.1 511
  119.0236 0.8 194
  119.0378 0.9 219
  120.0202 0.5 121
  121.0346 0.3 73
  131.0234 0.7 170
  131.0492 0.4 97
  132.0562 0.5 121
  133.0418 0.5 121
  134.0267 1.2 292
  134.0448 0.3 73
  135.031 0.8 194
  137.0249 0.5 121
  140.0189 0.4 97
  143.0249 1 243
  144.0244 0.2 48
  144.0542 0.7 170
  145.0382 0.8 194
  145.0475 0.3 73
  146.0248 1.6 389
  147.031 2.2 536
  148.0196 0.4 97
  150.0297 0.3 73
  158.0207 0.5 121
  158.0352 0.4 97
  159.0257 0.7 170
  160.0447 0.3 73
  161.0362 0.9 219
  161.0463 1.1 268
  162.0194 1.5 365
  162.0549 0.5 121
  170.0345 0.4 97
  171.0191 1.3 316
  171.043 0.4 97
  172.0233 0.8 194
  172.0505 0.3 73
  173.0363 0.8 194
  174.0201 1.7 414
  175.0026 0.4 97
  175.0284 3.2 779
  175.0424 0.4 97
  175.0636 0.2 48
  176.0117 0.8 194
  186.0272 0.6 146
  187.0145 1.8 438
  188.0335 0.5 121
  189.0343 1 243
  190.0118 0.5 121
  190.0391 0.3 73
  191.0468 0.8 194
  198.0343 0.5 121
  199.0147 0.2 48
  199.0373 0.3 73
  200.02 0.3 73
  200.0489 1 243
  201.0047 0.3 73
  201.0311 2.1 511
  214.027 1.3 316
  214.0478 0.3 73
  215.0165 0.2 48
  215.031 0.5 121
  216.0409 3.3 804
  217.0264 4.1 999
  218.0334 0.3 73
  226.0274 1 243
  242.0223 1.7 414
  243.0519 1 243
  259.0488 3.7 901
  260.0508 0.3 73
//