ACCESSION: MSBNK-BAFG-CSL2311107442
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0fb9-4900000000-c12ea55a010442c3b8b0
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  42.0415 0.4 11
  51.009 1 27
  51.0288 1.5 41
  55.0342 1 27
  56.0547 1.1 30
  57.0185 4.1 112
  68.9975 2.1 57
  74.017 1.4 38
  75.0068 7.7 211
  75.0244 1.8 49
  77.0221 3.2 88
  77.0404 5.1 140
  81.0153 7.1 195
  83.0313 1.4 38
  85.009 1.6 44
  86.0158 6.2 170
  87.0097 0.5 13
  87.0244 16.8 462
  91.0112 3.2 88
  95.0135 0.5 13
  95.0298 1.6 44
  96.0364 0.4 11
  97.0051 0.5 13
  98.0151 3.1 85
  99.0053 1.1 30
  101.0203 33.2 913
  101.0567 0.4 11
  105.0145 1 27
  107.0295 23.9 657
  111.0046 1 27
  114.0291 0.7 19
  116.0048 0.9 24
  117.0127 2.9 79
  118.0204 1.4 38
  119.0088 2 55
  125.0199 13.2 363
  126.0278 3.4 93
  127.0352 36.3 999
  131.027 1 27
  133.0338 0.4 11
  134.0409 0.9 24
  135.0494 0.6 16
  137.0185 3.4 93
  145.0254 5.6 154
  150.0294 0.6 16
  151.0342 2.3 63
  153.0377 2.3 63
  154.0474 0.4 11
  169.0277 0.6 16
//