ACCESSION: MSBNK-BAFG-CSL2311107433
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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$SPLASH: splash10-0kdi-6900000000-91c8b49aeea68970c40a
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.0432 0.6 21
  51.0114 2.4 84
  51.0298 1.5 52
  55.0359 0.6 21
  56.055 0.7 24
  57.0178 4.9 171
  68.9975 2.8 98
  74.0174 1.8 63
  75.0072 10.8 378
  75.0251 3.4 119
  77.022 2.2 77
  77.0417 3.3 115
  81.0157 7.8 273
  83.0311 1.5 52
  85.0087 2 70
  86.017 7.8 273
  87.0247 14.6 511
  91.0119 3 105
  95.031 1.8 63
  96.0396 1 35
  97.0081 0.5 17
  98.0156 3.8 133
  99.0062 1.2 42
  101.0208 28.5 999
  101.0472 0.5 17
  105.0133 0.8 28
  107.0297 20.3 711
  111.0042 0.7 24
  114.0282 0.5 17
  116.0061 0.7 24
  117.0134 2.6 91
  118.0216 0.6 21
  119.0097 1.6 56
  125.0203 13.2 462
  126.0282 2.1 73
  127.0355 21.4 750
  131.0293 0.9 31
  137.0205 1.1 38
  138.0267 0.7 24
  145.0266 3.9 136
  151.0346 1.3 45
  153.0387 1.6 56
  169.0249 0.6 21
//