MassBank Record: MSBNK-BAFG-CSL2311107438
ACCESSION: MSBNK-BAFG-CSL2311107438
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-3900000000-4c72a9324558471f97d1
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
43.0259 0.8 13
51.0103 1.8 29
51.0286 1.1 17
56.0554 2.1 34
57.0202 3.3 53
68.9988 1.7 27
74.0203 1.1 17
75.0074 5.9 96
75.0254 2.3 37
77.0404 8.1 132
81.0158 5.8 94
83.0325 1.3 21
85.0081 1.4 22
86.0173 4.5 73
87.0248 15.9 259
91.012 4.1 67
95.0305 1.8 29
96.0382 0.7 11
98.0147 2.5 40
99.0053 0.9 14
101.0208 36.3 593
105.0142 0.8 13
107.0297 29.4 480
111.0052 0.9 14
117.0133 3.5 57
118.0214 2.3 37
119.0115 2 32
125.0196 12.2 199
126.0276 4.6 75
127.0358 61.1 999
131.029 1.3 21
133.0318 0.9 14
134.0408 1.6 26
135.048 1.2 19
137.0202 4.8 78
145.026 9.1 148
150.0271 0.6 9
151.0354 3.9 63
153.0389 4.7 76
154.0467 1 16
169.0235 1.2 19
//
system version 2.2.8-SNAPSHOT