ACCESSION: MSBNK-BAFG-CSL2311108461
RECORD_TITLE: 3-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 130 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$NAME: 3-Desmethyl-trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C13H16N4O3
CH$EXACT_MASS: 276.1222
CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS 27653-69-6
CH$LINK: INCHIKEY HWBPOLWLLFXEJY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 5.021 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: splash10-004i-9100000000-5516458f867ae1237f34
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.0431 4.5 691
  52.0286 4.7 722
  53.0103 0.5 76
  53.0192 0.5 76
  53.035 0.6 92
  54.0437 3.8 584
  55.0511 0.7 107
  65.044 3.9 599
  66.0431 1 153
  67.0368 0.6 92
  67.0475 0.7 107
  67.0567 0.4 61
  68.0284 0.8 122
  69.0496 0.4 61
  73.0094 0.4 61
  74.0206 3.2 491
  75.0263 5.1 783
  76.0246 3.6 553
  77.0299 0.9 138
  77.0433 6.5 999
  78.0387 3.5 537
  79.0344 0.8 122
  79.0452 0.9 138
  80.0531 1.1 169
  81.0472 0.8 122
  87.0268 0.6 92
  88.0229 1.1 169
  89.0423 3.2 491
  90.037 1.3 199
  91.0452 0.4 61
  91.0555 0.7 107
  92.0529 0.9 138
  93.0491 1 153
  94.0523 0.8 122
  96.0583 0.5 76
  99.0108 0.4 61
  100.0209 0.4 61
  102.0355 1.3 199
  103.0291 1.2 184
  104.0485 1.3 199
  105.0456 1.7 261
  109.0524 0.4 61
  114.037 0.8 122
  115.04 0.6 92
  117.055 0.5 76
  120.0563 1.3 199
  129.0438 0.6 92
  130.0406 0.5 76
  147.0686 0.6 92
//
