ACCESSION: MSBNK-BAFG-CSL2311107220
RECORD_TITLE: 4-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-03di-0490000000-95a77ef896d7ede00a47
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  81.0467 17.6 133
  110.0577 4.9 37
  111.0652 1.6 12
  123.0665 75.8 573
  124.0744 2.3 17
  128.0476 1.5 11
  146.07 2.1 15
  147.065 1.9 14
  148.0735 5.6 42
  149.0809 1.4 10
  151.0378 1.3 9
  156.0454 1.8 13
  161.0802 2.9 21
  163.0981 1.5 11
  167.0695 2.4 18
  170.0715 1.4 10
  173.0808 3.1 23
  175.098 2.1 15
  186.0592 2 15
  187.0961 11.8 89
  188.1041 4.8 36
  191.0919 1.4 10
  198.066 1.4 10
  203.092 2.4 18
  215.091 3.8 28
  216.0992 10.1 76
  219.086 23.5 177
  231.0865 7.3 55
  232.0934 6.7 50
  233.1016 15.5 117
  243.0872 1.8 13
  244.0697 1.5 11
  244.092 2.3 17
  245.1011 5.3 40
  247.0808 6.6 49
  259.0808 4.5 34
  261.098 132.1 999
  262.1051 26.6 201
  277.1287 50.1 378
//
