ACCESSION: MSBNK-BAFG-CSL2311108473
RECORD_TITLE: 3-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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-9300000000-54ebabfaf054a8dcb95a
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  41.0409 2.2 215
  43.0422 4.3 421
  52.0277 3.8 372
  53.0098 0.6 58
  53.0217 0.8 78
  53.0327 0.5 48
  54.0437 4.3 421
  55.0466 0.5 48
  55.0532 0.4 39
  65.0459 4.6 450
  66.0415 1.5 146
  67.0346 0.4 39
  67.0468 1.2 117
  68.0305 0.9 88
  74.0202 2.5 244
  75.0285 5.2 509
  76.0236 2.8 274
  76.037 1 97
  77.0293 0.8 78
  77.0435 10.2 999
  78.0392 4.2 411
  79.032 1.4 137
  79.0466 0.8 78
  80.0524 2.1 205
  81.0492 1.9 186
  83.0541 0.4 39
  87.0273 1 97
  88.0218 1.2 117
  89.0418 4.1 401
  90.0389 1.6 156
  91.0557 1.4 137
  92.0502 1.2 117
  93.0491 1.2 117
  93.0593 0.5 48
  94.0548 1.1 107
  96.0588 0.5 48
  99.0227 0.6 58
  100.0202 0.8 78
  101.0403 1.4 137
  102.0378 2.9 284
  103.0314 1.6 156
  104.0416 1.4 137
  104.0509 0.9 88
  105.0461 2.7 264
  106.0506 0.6 58
  107.0544 0.7 68
  109.0511 0.9 88
  114.0356 1.5 146
  115.0439 0.6 58
  116.049 1.2 117
  117.0471 0.7 68
  117.0589 0.6 58
  118.0412 0.5 48
  120.0559 2 195
  129.0465 0.7 68
  130.0379 0.6 58
  131.0536 0.5 48
  142.0526 0.5 48
  147.0694 1.4 137
//
