ACCESSION: MSBNK-BAFG-CSL2311108470
RECORD_TITLE: 3-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-004i-9400000000-e7ecc9865a39cd22ea58
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  41.0396 1.1 79
  43.0427 3.6 260
  52.0272 2.8 202
  53.0155 1.4 101
  53.0308 0.5 36
  53.0436 0.4 28
  54.0419 3.7 267
  54.0506 0.6 43
  55.0505 0.6 43
  65.0446 5.2 376
  66.0383 1 72
  67.0437 1.7 123
  67.0617 0.5 36
  68.0288 1 72
  68.0443 1 72
  69.0042 0.4 28
  69.0507 0.7 50
  74.0208 1.8 130
  75.0272 4.4 318
  76.0231 2.3 166
  76.037 0.5 36
  77.0432 13.8 999
  78.039 4.7 340
  79.0373 2.3 166
  80.0545 2.1 152
  81.0489 4.3 311
  82.0446 0.5 36
  83.0523 0.7 50
  88.0214 0.9 65
  88.0348 0.5 36
  89.0418 6 434
  90.0372 1.5 108
  90.0511 0.6 43
  91.0346 0.6 43
  91.0567 2.3 166
  92.0428 0.7 50
  92.0535 1.2 86
  93.049 2.2 159
  94.0561 2 144
  96.0583 1 72
  100.0205 0.7 50
  101.0407 2 144
  102.0351 3.8 275
  103.0316 2.1 152
  103.052 0.6 43
  104.0335 0.5 36
  104.0487 3.3 238
  105.0465 3.8 275
  106.0547 1.2 86
  107.0606 0.4 28
  109.0529 0.9 65
  114.0351 1.8 130
  115.044 0.8 57
  116.0496 2.1 152
  117.0535 2.1 152
  118.0429 1 72
  118.0558 0.5 36
  119.0615 0.7 50
  120.0571 3.3 238
  121.0742 0.7 50
  123.0677 0.5 36
  127.044 0.5 36
  129.0446 1.5 108
  130.0391 1.4 101
  131.0598 1.4 101
  132.0541 0.6 43
  141.0491 0.4 28
  142.0501 0.7 50
  144.0577 1 72
  147.0668 1.9 137
  156.0582 0.4 28
//
