ACCESSION: MSBNK-BAFG-CSL2311107444
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-0900000000-94b9a777eec3fa3a3ed2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0547 4.7 26
  75.0065 2.9 16
  77.0223 2.1 11
  77.0408 3.2 17
  81.0164 3.1 17
  87.0248 8 44
  91.0125 3 16
  101.0203 24.4 135
  107.0297 25 138
  117.013 2.2 12
  118.0205 8.6 47
  125.0204 6.8 37
  126.0278 3.7 20
  127.0362 180 999
  134.0405 7.1 39
  137.0199 11.8 65
  138.0277 1.9 10
  145.0259 18.1 100
  150.0258 1.9 10
  151.0353 11.5 63
  153.0387 11.2 62
  154.0462 10.3 57
  157.0253 2.4 13
  165.0256 2.3 12
  169.026 2.3 12
  174.0516 2.7 14
//