ACCESSION: MSBNK-BAFG-CSL2311108460
RECORD_TITLE: 3-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$NAME: 3-Desmethyl-trimethoprim
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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: splash10-03di-0390000000-6c90470e6adc08abe806
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  81.0495 20 81
  106.0432 2.8 11
  110.0601 10.8 43
  111.0675 3.7 15
  123.0673 95 385
  124.0746 7 28
  128.0518 3.3 13
  131.06 2.9 11
  145.0766 2.9 11
  146.072 5.2 21
  147.0677 5.4 21
  148.0753 14.4 58
  149.0798 6.3 25
  151.0391 4.3 17
  156.0481 3 12
  161.0826 6.2 25
  163.0977 2.8 11
  167.071 5.2 21
  170.0704 4.1 16
  171.0774 2.5 10
  173.0831 11 44
  174.0631 4.7 19
  175.0624 2.6 10
  175.0972 4.3 17
  187.0976 38.3 155
  188.1052 14.1 57
  189.0748 4.8 19
  191.0926 4.3 17
  201.0781 3.1 12
  203.0914 5.9 23
  215.0923 13.8 56
  216.1 34.3 139
  217.1081 3.9 15
  219.0875 49.8 202
  227.0896 3.9 15
  229.0732 4 16
  231.0875 20.6 83
  232.0952 18.8 76
  233.1038 42.1 170
  243.0873 12.2 49
  244.0935 23.8 96
  245.1027 13.2 53
  247.0815 16.8 68
  259.0831 13.7 55
  261.0978 246 999
  262.105 198.9 807
  277.1273 66.2 268
//
