ACCESSION: MSBNK-BAFG-CSL2311091207
RECORD_TITLE: N-acetyl-sitagliptin; LC-ESI-QTOF; MS2; 150 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$FOCUSED_ION: PRECURSOR_M/Z 448.1214
MS$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$SPLASH: splash10-0gbc-9700000000-488113f922a8ed7bf64d
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  40.0202 0.1 49
  41.0069 0.2 99
  41.0171 0.6 299
  42.0006 1 499
  52.0205 1.8 899
  58.0316 0.2 99
  64.0076 0.4 199
  68.9968 2 999
  85.0072 0.6 299
  105.0136 0.2 99
  109.0098 0.7 349
  110.015 0.4 199
  111.0102 0.3 149
  111.0223 0.5 249
  112.0188 0.3 149
  121.0133 0.4 199
  125.0202 0.2 99
  129.0129 0.1 49
  131.0302 0.7 349
  131.0429 0.1 49
  132.0262 0.2 99
  133.0028 0.3 149
  149.0211 0.7 349
  151.0363 0.4 199
  152.0348 0.3 149
  161.006 0.3 149
//