MassBank Record: UA008402



 Sitagliptin; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA008402
RECORD_TITLE: Sitagliptin; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 84

CH$NAME: Sitagliptin CH$NAME: (3R)-3-Amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$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 654671-77-9 CH$LINK: CHEBI 40237 CH$LINK: KEGG D08516 CH$LINK: PUBCHEM CID:4369359 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N CH$LINK: CHEMSPIDER 3571948
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 17.909 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 408.1241 MS$FOCUSED_ION: PRECURSOR_M/Z 408.1254 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-0fb9-0900000000-1c26f5c265670f1c3eaf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0211 C3H2F2N3+ 3 118.0211 -0.22 127.0354 C7H5F2+ 2 127.0354 -0.19 128.0387 C2H6F2N2O2+ 1 128.0392 -3.7 134.04 C8H5FN+ 3 134.0401 -0.04 138.0273 C3H3F3N3+ 2 138.0274 -0.26 145.026 C7H4F3+ 2 145.026 -0.01 150.0274 C4H3F3N3+ 2 150.0274 0.38 151.0353 C9H5F2+ 2 151.0354 -0.29 153.0385 C8H5F2N+ 2 153.0385 0.25 154.0462 C8H6F2N+ 2 154.0463 -0.47 155.0494 C11H7O+ 3 155.0491 1.43 157.0259 C8H4F3+ 2 157.026 -0.39 165.026 C8H3F2N2+ 2 165.0259 0.71 168.0379 C4H5F3N3O+ 2 168.0379 -0.12 171.0415 C9H6F3+ 2 171.0416 -0.39 174.0525 C8H7F3N+ 2 174.0525 -0.26 193.0695 C6H8F3N4+ 2 193.0696 -0.34 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 118.0211 7127.6 10 127.0354 688131.5 999 128.0387 14430.6 20 134.04 54524.7 79 138.0273 76678.4 111 145.026 51529.1 74 150.0274 34314.5 49 151.0353 65632.8 95 153.0385 22507.6 32 154.0462 409990.6 595 155.0494 7321.7 10 157.0259 18236.6 26 165.026 8672.6 12 168.0379 39558.9 57 171.0415 26820.9 38 174.0525 280279.1 406 193.0695 55605.5 80 //