ACCESSION: MSBNK-BAFG-CSL2311108469
RECORD_TITLE: 3-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$NAME: 3-Desmethyl-trimethoprim
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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: splash10-007k-2900000000-4b8ee13ec47381171225
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  41.0386 1 21
  43.0414 4.1 88
  52.0287 1.5 32
  53.0153 0.5 10
  54.0432 7.7 166
  65.0447 3.9 84
  66.0524 0.6 12
  67.0344 0.6 12
  67.0598 1.9 41
  68.0297 0.6 12
  68.0438 5.6 121
  69.0493 1.4 30
  75.0275 0.8 17
  77.044 12.4 268
  78.0396 1.9 41
  78.0514 1.3 28
  79.0349 4.8 103
  79.0587 1.2 25
  80.0516 2 43
  81.0495 46.2 999
  82.0567 1.3 28
  83.0519 3.5 75
  89.0417 3 64
  90.0386 1.1 23
  91.0582 3.5 75
  92.0531 3.6 77
  93.0402 2.2 47
  94.0559 3.2 69
  94.0666 4.6 99
  95.0509 0.5 10
  95.0608 0.8 17
  96.0569 2.9 62
  97.0663 1 21
  101.0421 3 64
  102.0374 4.2 90
  103.0309 1.1 23
  103.0545 3.2 69
  104.0516 11.7 252
  105.0429 5.8 125
  106.0431 8.6 185
  106.066 1.3 28
  107.0558 4.7 101
  108.0575 1.8 38
  109.0519 4.1 88
  110.0346 0.5 10
  110.0595 7.7 166
  111.0462 0.6 12
  111.0685 1.6 34
  114.0369 1.6 34
  115.0437 1.4 30
  116.0504 7.8 168
  117.0534 4.4 95
  118.0436 1.3 28
  118.0655 6.1 131
  119.0618 8.9 192
  120.055 6 129
  121.0296 1.6 34
  121.0755 4.9 105
  122.0626 1.8 38
  123.0486 2.8 60
  123.0674 33.2 717
  124.0755 6.1 131
  126.0344 0.9 19
  127.0415 0.6 12
  128.0505 11.9 257
  129.0466 7.1 153
  130.04 2.5 54
  130.0656 1.2 25
  131.0602 8.9 192
  132.046 5 108
  132.0616 2 43
  133.0678 4.6 99
  134.0642 2.7 58
  135.0674 2.9 62
  140.0549 0.7 15
  141.0456 2 43
  142.0359 0.7 15
  142.053 2 43
  143.0406 0.7 15
  143.0614 6.4 138
  144.0499 7.2 155
  145.0761 8.9 192
  146.0706 11.8 255
  147.067 20.6 445
  148.0395 1.4 30
  148.0744 25.2 544
  149.0229 3.4 73
  149.0788 7.6 164
  150.0565 0.6 12
  151.0401 2.7 58
  153.0452 3.3 71
  154.0409 0.6 12
  155.0574 1.5 32
  156.0485 6.9 149
  157.0414 2.2 47
  157.0623 0.9 19
  158.0713 3 64
  159.0639 4.4 95
  160.0449 2 43
  160.0791 3.2 69
  161.0823 9.1 196
  162.0564 1 21
  162.088 1.1 23
  163.0984 2.7 58
  164.0337 0.7 15
  167.0477 0.7 15
  168.0541 1.1 23
  169.0429 0.7 15
  169.0623 0.5 10
  170.0715 9.4 203
  171.0588 3.1 67
  172.0425 3.1 67
  172.0758 3.6 77
  173.062 0.7 15
  173.0824 5.8 125
  174.0661 3.6 77
  174.0917 0.6 12
  175.0592 2.5 54
  175.098 2.6 56
  176.0726 1.9 41
  177.0696 1.1 23
  183.068 0.6 12
  184.0462 0.5 10
  184.0765 1.5 32
  185.0804 3.6 77
  186.0671 2.1 45
  186.0895 0.8 17
  187.0504 0.8 17
  187.0673 0.6 12
  187.0986 12.6 272
  189.0683 2 43
  189.0859 0.8 17
  191.0937 1.5 32
  197.0832 1.9 41
  198.0686 0.5 10
  198.0893 0.5 10
  199.0529 0.8 17
  200.0731 1.4 30
  201.0744 1.9 41
  202.058 0.8 17
  203.0899 1.8 38
  213.0788 1.9 41
  214.0753 0.7 15
  215.0644 0.6 12
  215.0895 1.7 36
  217.1069 0.8 17
  219.0889 4.9 105
  229.0717 2.5 54
  230.0791 0.6 12
  231.0895 2.4 51
  233.0996 0.5 10
  245.0639 0.5 10
  259.0869 1.1 23
  261.0964 1.3 28
//
