ACCESSION: MSBNK-BAFG-CSL2311107440
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; 110 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$NAME: Sitagliptin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₅F₆N₅O
CH$EXACT_MASS: 407.1181
CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N
CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
CH$LINK: CAS 486460-32-6
CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 6.571 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 408.1254
MS$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$SPLASH: splash10-004i-1900000000-04f9229f9a3dbf52f05c
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.0265 1.7 11
  55.0341 1.6 10
  56.0542 4.1 27
  57.0182 1.8 11
  75.0073 4 26
  77.0226 2.5 16
  77.0405 5.4 35
  81.0154 4 26
  87.0242 13.1 87
  91.0111 3.9 25
  95.0285 1.8 11
  101.02 33.7 224
  107.029 28.9 192
  117.0122 2.6 17
  118.0202 6.8 45
  125.0191 9.8 65
  126.0273 4.1 27
  127.0353 150 999
  131.027 2 13
  134.0384 5.7 37
  137.019 9.5 63
  145.0258 15.3 101
  151.0348 10.4 69
  153.0375 8.8 58
  154.046 5.5 36
  157.0244 1.5 9
  165.0251 1.8 11
  169.024 2 13
//