ACCESSION: MSBNK-BAFG-CSL2311107230
RECORD_TITLE: 4-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
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$NAME: 4-Desmethyl-trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C13H16N4O3
CH$EXACT_MASS: 276.1222
CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS 21253-58-7
CH$LINK: INCHIKEY HPOCGNHBIFZCAN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 4.783 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1295
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: splash10-0ufr-9300000000-a30097f2a706a53ec160
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  41.0391 1.1 192
  51.0283 1.9 333
  52.0248 2.6 455
  54.0401 3 525
  65.0427 1.9 333
  66.0389 0.5 87
  66.0527 0.4 70
  67.045 1.1 192
  68.0278 0.7 122
  68.041 0.5 87
  74.0192 0.8 140
  75.0256 2.7 473
  76.021 1.1 192
  76.0324 0.7 122
  77.0281 0.5 87
  77.0412 5.7 999
  78.0372 1.3 227
  78.0488 0.5 87
  79.0299 0.5 87
  79.0521 0.4 70
  80.0508 0.6 105
  81.0458 1.6 280
  81.0772 0.4 70
  88.0199 0.4 70
  89.0406 3.1 543
  90.0372 1.3 227
  91.054 0.8 140
  92.0511 0.8 140
  93.0531 1.4 245
  94.0532 0.8 140
  94.0625 0.7 122
  101.0379 1.1 192
  102.0337 1.9 333
  103.0281 0.7 122
  103.0452 0.5 87
  104.0472 1.5 262
  105.0458 1.5 262
  106.0514 0.7 122
  114.0318 1 175
  116.0504 0.7 122
  117.0438 0.6 105
  118.0407 0.5 87
  120.0553 1.6 280
  128.0519 0.4 70
  129.0442 0.6 105
  130.0415 0.5 87
  131.0645 0.5 87
  142.0496 0.5 87
  144.0536 0.6 105
  147.0649 0.9 157
//
