ACCESSION: MSBNK-BAFG-CSL2311093632
RECORD_TITLE: N-acetyl-sitagliptin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0umi-0900000000-916193f3183e1fb48c2d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0545 3.1 27
  60.0493 1.3 11
  101.0191 2.6 22
  107.0283 2.6 22
  118.0208 1.5 13
  125.0185 3 26
  127.0357 113.2 999
  134.0394 9.9 87
  137.0202 1.8 15
  138.0258 2.5 22
  145.0256 60.8 536
  150.0265 4.5 39
  151.0355 97.3 858
  153.0375 4.6 40
  154.0463 72.3 638
  157.0259 3 26
  169.0249 7.5 66
  171.0413 33.5 295
  174.0527 95.9 846
  193.0701 3.7 32
  199.036 8 70
  216.0634 2.5 22
//