ACCESSION: MSBNK-BAFG-CSL2311107221
RECORD_TITLE: 4-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0229-1970000000-1b2731e6427ee6bfb199
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  54.0386 1.7 17
  68.04 1.1 11
  81.0468 31.6 324
  81.0773 1.2 12
  83.0511 1.2 12
  103.0539 1.2 12
  106.0387 2.8 28
  109.0513 1.2 12
  110.0572 7.9 81
  111.0664 2.1 21
  121.0755 1 10
  123.0663 97.3 999
  124.0726 4.2 43
  128.0479 3.1 31
  129.0569 1 10
  131.0596 2.2 22
  143.0596 1.1 11
  144.0457 1.2 12
  145.0747 1.8 18
  146.0694 2.5 25
  147.0637 3.1 31
  148.0728 12.2 125
  149.0791 5.5 56
  151.0384 2.7 27
  156.0449 3.2 32
  158.0623 1 10
  159.0629 1 10
  160.0794 1.6 16
  161.0812 3.8 39
  163.0964 2.7 27
  167.0694 2.1 21
  170.0711 3.5 35
  172.0801 1.6 16
  173.0796 6.9 70
  174.0606 3.6 36
  175.0614 1.3 13
  175.0973 2.8 28
  185.0825 1.4 14
  186.0638 1.4 14
  187.0966 19.6 201
  188.1033 3.3 33
  189.0745 1.5 15
  191.0903 3 30
  198.0639 1.7 17
  201.0753 2.6 26
  203.0906 4.6 47
  215.0914 5.5 56
  216.0981 3.3 33
  217.1069 1.9 19
  219.0866 38.7 397
  229.0683 1.4 14
  231.0858 13 133
  232.0945 2.5 25
  233.1014 8 82
  243.0844 1.7 17
  244.0685 1.1 11
  245.1011 3.5 35
  247.0811 2.5 25
  259.0821 9.1 93
  261.0967 77.7 797
//
