ACCESSION: MSBNK-BAFG-CSL2311107434
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-004i-2900000000-f0a6f3161c545355d812
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51.0107 1 10
  55.0352 1.6 17
  56.0538 2.5 27
  57.0179 2.7 29
  68.9974 1.4 15
  75.0078 4.4 47
  75.0244 1.9 20
  77.0237 2.4 26
  77.0415 7.1 77
  81.0162 4.4 47
  83.0306 1.4 15
  86.0173 3.7 40
  87.0247 14.7 159
  91.0112 4.3 46
  95.0306 2.4 26
  98.0154 1.2 13
  101.0207 35.6 386
  107.03 31.5 342
  111.0041 1.1 11
  117.013 3.9 42
  118.0217 3.6 39
  119.0097 2 21
  125.0196 12 130
  126.0283 5.2 56
  127.0362 92 999
  131.0295 1.4 15
  134.0404 3.4 36
  137.0201 6.9 74
  138.028 1.3 14
  145.026 11.9 129
  151.0358 7 76
  153.0393 5.4 58
  154.0459 1.8 19
  169.0267 1.8 19
//