ACCESSION: MSBNK-BAFG-CSL2311093635
RECORD_TITLE: N-acetyl-sitagliptin; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
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$NAME: N-acetyl-sitagliptin
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₈H₁₇F₆N₅O₂
CH$EXACT_MASS: 449.1286
CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2
CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)
CH$LINK: CAS 1379666-94-0
CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-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 8.852 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 450.1359
MS$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$SPLASH: splash10-0fb9-2900000000-36ae2480c2639c2cba91
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0257 2 50
  51.0119 1.6 40
  56.0539 0.6 15
  57.0184 2.3 58
  60.0489 0.4 10
  68.9988 1.5 37
  74.0179 1.9 47
  75.007 6.5 163
  75.0251 2.3 58
  77.0217 2.4 60
  77.0409 2.7 68
  81.0166 5.2 131
  83.0305 0.7 17
  86.0173 2.6 65
  87.025 9.1 229
  91.0128 1.7 42
  95.0138 1.1 27
  95.0298 4.7 118
  98.0157 0.9 22
  99.0049 1.2 30
  101.0209 26.9 678
  105.0147 1.4 35
  107.0293 17.6 444
  117.0138 2.1 52
  118.0216 1.3 32
  119.0113 5.1 128
  120.0377 1.5 37
  125.0203 22.1 557
  126.0278 2.5 63
  127.036 39.6 999
  131.0301 3.9 98
  134.0387 1.3 32
  137.0191 3.5 88
  138.0281 0.8 20
  145.0259 17.3 436
  149.0207 1 25
  150.0283 1 25
  151.0359 12 302
  153.0379 2.9 73
  157.0294 0.4 10
  165.026 0.7 17
  169.0264 2.7 68
//