MassBank Record: MSBNK-BAFG-CSL2311107445
ACCESSION: MSBNK-BAFG-CSL2311107445
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0fb9-0900000000-7431951aa8b82bf479b6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.0558 11.1 49
101.0203 5.4 24
107.0293 7.2 32
118.021 9.9 44
127.0361 222.3 999
134.0399 18 80
137.0194 7.6 34
138.0276 18.1 81
145.0261 18.9 84
150.0275 18.2 81
151.0356 25.9 116
153.039 11.3 50
154.0469 85.8 385
157.0261 6 26
165.0355 3.8 17
169.0266 2.4 10
171.0409 6.7 30
174.053 60.5 271
193.0692 15.2 68
//
system version 2.2.8-SNAPSHOT