ACCESSION: MSBNK-BAFG-CSL2311093629
RECORD_TITLE: N-acetyl-sitagliptin; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: N-acetyl-sitagliptin
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₈H₁₇F₆N₅O₂
CH$EXACT_MASS: 449.1286
CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2
CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)
CH$LINK: CAS 1379666-94-0
CH$LINK: INCHIKEY YGFMQPHTQKCJPI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 8.852 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 450.1359
MS$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$SPLASH: splash10-0fb9-2900000000-34b98d24bae42bcea274
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  43.0247 1.4 25
  43.0337 0.6 11
  51.0079 0.7 12
  56.0551 0.8 14
  57.0169 1.8 33
  68.9991 1.3 24
  74.0177 1.3 24
  74.0308 0.7 12
  75.0068 4.3 79
  75.0243 2.8 51
  77.0223 2.1 38
  77.0414 3.9 72
  81.0149 4.7 87
  83.0309 1.1 20
  86.0163 1.4 25
  87.0244 8.3 153
  91.0116 1.4 25
  95.0119 0.6 11
  95.0305 4.6 85
  98.0168 0.8 14
  99.0045 1.4 25
  101.0205 23.8 441
  105.0141 1.4 25
  107.0297 16.6 307
  117.0138 2.1 38
  118.0214 1.1 20
  119.0106 3.9 72
  120.0386 1.1 20
  125.0197 20.8 385
  125.0458 0.6 11
  126.0282 2.4 44
  127.0358 53.9 999
  131.0284 4 74
  134.0403 2 37
  137.02 4.6 85
  145.026 23.2 429
  149.0182 1.2 22
  150.0271 1.2 22
  151.0351 17.9 331
  153.0388 3.6 66
  154.0465 1.1 20
  165.0254 0.6 11
  169.0267 4.5 83
//