ACCESSION: MSBNK-BAFG-CSL2311108474
RECORD_TITLE: 3-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-00ea-1910000000-e16af442084dc6ac2e29
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  43.0402 2.4 23
  52.0285 1.1 10
  54.0419 4.4 43
  68.043 5.3 52
  77.0421 5.9 58
  78.0515 1.3 12
  79.0343 1.6 15
  79.0577 1.7 16
  81.0493 63.1 626
  83.0514 3.8 37
  89.0421 1.7 16
  91.0575 1.8 17
  92.0526 1.7 16
  93.0356 1.2 11
  94.0433 1.2 11
  94.0614 4.5 44
  95.0535 1.6 15
  96.0585 2.1 20
  101.0406 1.6 15
  102.0421 2.6 25
  103.0551 2.3 22
  104.0512 8.4 83
  105.0429 3.2 31
  106.0415 9.2 91
  106.0659 1.2 11
  107.056 4.5 44
  108.0561 1.4 13
  109.0528 4.1 40
  110.0594 15.4 152
  111.0672 4.9 48
  114.0356 1.1 10
  116.0496 4.9 48
  117.0451 1.1 10
  117.0581 1.9 18
  118.0655 3.1 30
  119.0482 1.3 12
  119.0612 6.4 63
  120.0542 2.6 25
  121.0286 1.6 15
  121.0768 5.6 55
  122.0619 1.9 18
  123.041 1 9
  123.0672 100.6 999
  124.0748 10.8 107
  128.05 13.6 135
  129.048 7.2 71
  130.0418 1.8 17
  130.066 1.4 13
  131.0597 9.7 96
  132.0462 7.2 71
  133.0627 1.5 14
  133.0744 2.6 25
  134.0722 1.2 11
  135.0654 3.7 36
  141.0445 1.3 12
  142.0539 1.2 11
  143.0601 6.1 60
  144.0536 8.1 80
  145.0758 9 89
  146.0718 15.5 153
  147.065 18.9 187
  148.0744 38.8 385
  149.0242 5.5 54
  149.0807 15.8 156
  150.0546 1.2 11
  151.039 6.5 64
  153.0438 3.4 33
  155.0593 1.1 10
  156.0475 9.2 91
  157.0394 1.6 15
  157.0639 1 9
  158.0674 4 39
  159.066 6.9 68
  160.0433 2.6 25
  160.0821 3.8 37
  161.0814 15.2 150
  162.0552 1.1 10
  162.0877 2.7 26
  163.0962 6 59
  164.0335 1.3 12
  168.0564 1.2 11
  170.0707 16.4 162
  171.0543 2.6 25
  171.0792 1.1 10
  172.04 5.6 55
  172.0724 4.9 48
  173.0809 15.4 152
  174.0647 9 89
  174.0873 2 19
  175.061 4 39
  175.0966 5 49
  176.0691 3 29
  177.0686 2.9 28
  183.0659 1.7 16
  184.0762 1.8 17
  185.0806 5.9 58
  186.0655 3.4 33
  187.056 1.8 17
  187.0979 40 397
  188.1076 2 19
  189.0734 9.4 93
  189.1092 1.4 13
  191.0891 6.1 60
  197.0828 2.9 28
  198.0635 2.8 27
  199.0511 1.1 10
  199.0957 1.9 18
  200.0729 1.9 18
  201.0739 3.9 38
  202.0621 2 19
  203.0915 6.2 61
  213.074 2.2 21
  214.0603 2.5 24
  214.0835 1.7 16
  215.093 6.3 62
  216.0792 1.3 12
  216.1024 1.1 10
  217.1084 2.7 26
  219.0874 31.3 310
  229.0725 2.9 28
  230.0786 2.7 26
  231.0864 12.3 122
  233.1025 2.8 27
  243.0873 1.3 12
  245.1032 1.5 14
  259.0805 9.4 93
  261.0968 23.4 232
//
