ACCESSION: MSBNK-BAFG-CSL2311091289
RECORD_TITLE: 4-Hydroxytrimethoprim; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014l-2900000000-ff29cc0ad88b9f58c96d
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  41.0178 1.4 932
  41.0271 0.3 199
  41.039 0.1 66
  42.0035 0.7 466
  42.0201 0.2 133
  45.0015 0.2 133
  52.0199 0.1 66
  65.0051 0.1 66
  65.0143 0.2 133
  66.0005 0.3 199
  66.0126 0.6 399
  76.0202 0.1 66
  78.0301 0.1 66
  88.0195 0.2 133
  89.0185 0.1 66
  89.0288 0.3 199
  91.0349 0.1 66
  92.0265 0.2 133
  100.0195 0.1 66
  102.0343 0.1 66
  103.0288 0.4 266
  105.0216 0.2 133
  106.0097 0.1 66
  106.0307 0.1 66
  108.0234 0.1 66
  115.0289 0.5 333
  116.027 0.3 199
  116.0466 0.2 133
  117.0282 0.3 199
  117.04 0.2 133
  118.0328 1.5 999
  119.0118 0.3 199
  119.0209 0.1 66
  119.033 0.6 399
  121.028 0.1 66
  129.0231 0.2 133
  131.0269 0.4 266
  132.0297 0.2 133
  132.0553 0.7 466
  133.0417 0.3 199
  134.0237 0.3 199
  134.0329 0.2 133
  140.0285 0.2 133
  143.0265 1 666
  144.0083 0.1 66
  144.0334 0.3 199
  144.0489 0.1 66
  144.0608 0.1 66
  145.0279 0.3 199
  145.0377 0.2 133
  146.0233 0.7 466
  146.041 0.1 66
  147.0076 0.3 199
  147.0308 0.1 66
  157.0135 0.1 66
  157.0275 0.2 133
  158.0232 0.5 333
  159.0233 0.4 266
  160.0431 0.3 199
  161.0462 0.3 199
  162.0189 0.8 532
  170.0375 0.4 266
  171.0383 0.2 133
  172.0295 0.4 266
  173.0316 0.1 66
  174.0177 0.2 133
  174.0261 0.2 133
  175.0308 0.2 133
  186.026 0.2 133
  187.018 0.4 266
  188.0237 0.2 133
  189.0282 0.2 133
  191.0411 0.1 66
  191.0469 0.2 133
  199.0366 0.1 66
  216.0214 0.3 199
  217.0258 0.2 133
  217.0352 0.1 66
//