ACCESSION: MSBNK-BAFG-CSL2311107234
RECORD_TITLE: 4-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-001j-3900000000-87dc2b92cb24e4036922
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  41.0363 0.6 19
  52.0255 0.8 26
  54.0386 5.6 185
  65.0459 1.6 52
  67.0589 0.4 13
  68.0405 2.8 92
  69.05 0.9 29
  77.0404 5.8 191
  78.046 1.1 36
  78.0558 0.5 16
  79.0351 2 66
  79.0547 0.8 26
  80.0519 0.9 29
  81.0468 30.2 999
  83.0508 2 66
  89.0422 1.8 59
  91.0556 1.1 36
  92.0499 1.6 52
  93.0444 0.5 16
  93.0606 0.4 13
  94.0528 1.4 46
  94.0651 2.6 86
  95.0576 0.5 16
  96.0547 1 33
  101.0384 1.4 46
  102.0329 0.9 29
  102.0447 0.7 23
  103.0534 1.8 59
  104.0355 0.7 23
  104.0494 4.5 148
  105.0422 2.5 82
  105.0534 0.6 19
  106.0436 3.9 129
  106.0645 0.4 13
  107.0465 0.7 23
  107.0595 1 33
  108.0547 0.5 16
  109.0487 1.8 59
  110.0585 3.8 125
  114.0325 0.8 26
  115.0428 0.7 23
  116.0481 2.9 95
  117.0526 2.2 72
  118.0445 1 33
  118.0638 0.8 26
  119.0612 2.9 95
  120.0405 0.4 13
  120.0569 0.9 29
  121.0267 1.1 36
  121.0748 1.1 36
  122.058 0.5 16
  123.0445 2.1 69
  123.0661 14.2 469
  123.0937 0.6 19
  124.0739 1.5 49
  128.0495 6 198
  129.0431 3.2 105
  130.0384 1.1 36
  131.0604 3.5 115
  131.0744 0.5 16
  132.0462 2.1 69
  132.0674 0.4 13
  133.0595 0.4 13
  133.0744 1.3 43
  135.0655 1 33
  141.0432 0.6 19
  142.0473 0.6 19
  143.0589 1.8 59
  144.0518 2.9 95
  145.0755 1.6 52
  146.0705 4.1 135
  147.0659 9.4 310
  148.0349 0.5 16
  148.0734 11.7 387
  149.0252 1.7 56
  149.0806 2.4 79
  151.0382 1 33
  153.0458 1.2 39
  155.0592 0.4 13
  156.0417 0.6 19
  156.0522 1.9 62
  157.043 1 33
  157.0664 0.6 19
  158.0672 1.3 43
  159.0609 2 66
  160.038 0.9 29
  160.083 0.8 26
  161.0807 3.8 125
  163.0764 0.5 16
  163.0984 0.9 29
  167.0703 0.4 13
  170.0712 3.8 125
  171.0552 0.7 23
  171.0717 0.4 13
  172.0377 0.7 23
  172.0747 1.5 49
  173.081 2 66
  174.0639 1.7 56
  174.0812 0.7 23
  175.0586 0.7 23
  175.0938 1 33
  176.0687 0.7 23
  185.0813 1.7 56
  186.0671 0.9 29
  187.097 3.1 102
  189.0721 0.5 16
  191.0962 0.9 29
  198.0647 0.6 19
  200.0664 0.7 23
  201.0784 0.7 23
  203.0893 0.5 16
  213.0745 0.6 19
  219.0854 1.5 49
  229.0714 1.1 36
  230.0771 0.4 13
  231.0828 0.6 19
  259.078 0.4 13
//
