ACCESSION: MSBNK-BAFG-CSL2311093644
RECORD_TITLE: N-acetyl-sitagliptin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-004i-0900000000-1e31f6ffea342a35b8be
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43.026 1.7 17
  56.0536 1.6 16
  75.007 2.7 28
  75.025 1.4 14
  77.0224 2.4 24
  77.0411 3 31
  81.0156 2.7 28
  87.0251 4.7 48
  91.0107 1.5 15
  95.0295 3.7 38
  101.0208 17 176
  107.0292 13.6 141
  117.0129 1.9 19
  118.0203 1.5 15
  119.0097 3.2 33
  120.0369 1.7 17
  125.0198 15.9 165
  126.0278 2.1 21
  127.0358 96.2 999
  131.0304 3.4 35
  134.0409 4.6 47
  137.0202 6.8 70
  145.0263 46.7 484
  150.029 1.1 11
  151.036 37.5 389
  153.038 6.1 63
  154.0461 6.6 68
  157.0256 1.6 16
  169.0255 7.3 75
  174.053 1.2 12
//