ACCESSION: MSBNK-BAFG-CSL2311107232
RECORD_TITLE: 4-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0faj-6900000000-ec9d0c4548df06867f25
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  41.0345 0.8 49
  43.0366 1.8 111
  52.0245 1.1 67
  52.0362 0.4 24
  54.04 6.3 388
  65.0442 2.5 154
  66.0494 0.6 37
  68.0257 0.4 24
  68.0425 1.9 117
  69.0484 0.6 37
  74.0185 0.5 30
  75.0262 1.1 67
  76.0319 0.6 37
  77.0274 0.5 30
  77.0408 9 555
  77.0769 0.4 24
  78.0476 0.9 55
  79.0312 1.4 86
  79.0498 1.2 74
  80.0524 0.7 43
  81.0478 16.2 999
  81.0741 0.8 49
  82.0582 0.7 43
  83.05 1.5 92
  89.0393 3.1 191
  90.036 0.8 49
  91.0415 0.4 24
  91.0557 1.3 80
  92.0514 1.5 92
  92.0699 0.4 24
  93.0463 0.6 37
  93.0682 0.4 24
  94.0523 2.3 141
  94.0638 1.4 86
  95.0548 0.4 24
  96.0572 1.2 74
  101.0386 1.4 86
  102.0329 1.4 86
  102.0453 1.1 67
  103.0533 1.1 67
  104.0488 4.3 265
  104.0626 0.6 37
  105.0454 1.4 86
  105.0662 0.7 43
  106.0447 2.6 160
  106.063 0.9 55
  107.0482 0.4 24
  109.0495 0.7 43
  109.0602 0.5 30
  110.0585 0.9 55
  114.0355 1.5 92
  115.0433 0.6 37
  116.0486 2.1 129
  117.0434 0.9 55
  117.0569 0.8 49
  118.0406 0.5 30
  118.064 1.5 92
  119.0601 2.8 172
  120.0561 2.3 141
  121.0287 1.2 74
  121.0631 0.7 43
  123.0474 1.2 74
  123.0665 3.4 209
  123.0912 0.5 30
  124.0737 1.1 67
  127.0425 0.4 24
  128.0504 2.9 178
  129.0453 3.8 234
  130.0402 1.5 92
  130.0656 0.7 43
  131.0587 2.7 166
  132.0418 0.4 24
  132.0519 1.5 92
  133.0581 0.8 49
  133.0768 0.7 43
  135.0662 0.9 55
  141.048 1 61
  142.0388 0.6 37
  142.051 0.7 43
  143.0606 1 61
  144.058 2.3 141
  145.0766 0.9 55
  146.0698 2.1 129
  147.0653 8.7 536
  148.0481 0.6 37
  148.0743 4.9 302
  149.0207 1 61
  149.0813 0.8 49
  151.039 0.4 24
  153.0441 0.7 43
  155.0597 0.6 37
  156.0399 0.4 24
  156.0542 0.9 55
  159.0605 1 61
  160.0724 0.5 30
  161.0828 1.8 111
  170.0715 1.3 80
  171.0646 0.8 49
  172.0394 0.5 30
  173.0795 1.2 74
  174.0644 0.5 30
  183.0651 0.8 49
  185.0803 1.5 92
  187.0988 0.8 49
  201.0861 0.6 37
  229.0727 0.7 43
//
