ACCESSION: MSBNK-BAFG-CSL2311091283
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 305.1255
MS$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$SPLASH: splash10-0hmp-1910000000-53404c753dc835b8dfae
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  41.0064 0.1 76
  41.0175 1.3 999
  41.0283 0.6 461
  42.0005 0.7 537
  42.0083 0.1 76
  45.0017 0.1 76
  52.0179 0.2 153
  65.0067 0.1 76
  65.0161 0.1 76
  65.9985 0.4 307
  66.0093 0.6 461
  78.0353 0.1 76
  81.0335 0.1 76
  88.019 0.1 76
  89.0263 0.3 230
  90.0326 0.5 384
  90.044 0.1 76
  91.0235 0.1 76
  91.0331 0.2 153
  92.0256 0.1 76
  93.0337 0.1 76
  102.0233 0.1 76
  103.0271 0.6 461
  105.0193 0.1 76
  106.0267 0.4 307
  115.029 0.7 537
  116.0169 0.1 76
  117.0209 0.1 76
  117.0335 0.1 76
  117.0448 0.2 153
  118.0296 0.9 691
  118.041 0.7 537
  119.0298 0.7 537
  119.0447 0.1 76
  120.0268 0.4 307
  121.029 0.2 153
  129.0375 0.5 384
  130.0152 0.1 76
  130.0289 0.3 230
  130.0429 0.1 76
  131.0275 0.8 614
  131.0418 0.2 153
  132.0192 0.1 76
  132.0348 0.2 153
  132.0537 0.3 230
  132.0643 0.1 76
  133.0363 0.3 230
  133.0486 0.1 76
  134.0246 0.8 614
  134.0411 0.3 230
  135.032 0.1 76
  137.0233 0.3 230
  140.0306 0.1 76
  142.0172 0.1 76
  142.0417 0.3 230
  143.0249 1 768
  144.0202 0.2 153
  144.0559 0.4 307
  145.0381 0.5 384
  146.0238 1.3 999
  147.0083 0.1 76
  147.033 0.9 691
  148.0129 0.3 230
  148.0388 0.1 76
  150.0288 0.5 384
  157.013 0.1 76
  157.0541 0.2 153
  158.0284 0.5 384
  159.0186 0.5 384
  159.0356 0.1 76
  159.0602 0.1 76
  160.0417 0.9 691
  161.0166 0.1 76
  161.0362 1 768
  161.0524 0.1 76
  162.019 0.9 691
  162.0415 0.2 153
  162.0622 0.1 76
  170.034 0.6 461
  171.0216 0.7 537
  171.042 0.3 230
  172.0196 0.2 153
  173.0093 0.3 230
  173.0338 0.3 230
  174.0167 1.3 999
  175.0132 0.1 76
  175.0286 0.8 614
  175.0538 0.3 230
  176.0136 0.7 537
  186.0309 0.3 230
  187.0144 0.6 461
  187.0316 0.2 153
  188.0203 0.3 230
  189.0335 0.4 307
  190.0137 0.1 76
  191.0446 0.2 153
  198.0323 0.5 384
  199.0219 0.2 153
  199.0389 0.3 230
  200.0159 0.2 153
  200.0452 0.2 153
  201.032 1.2 922
  214.018 0.2 153
  214.051 0.2 153
  215.0332 0.2 153
  216.0437 0.7 537
  217.0281 1 768
  242.023 0.2 153
  243.0604 0.4 307
  259.0458 0.3 230
//