MassBank Record: UA008401



 Sitagliptin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA008401
RECORD_TITLE: Sitagliptin; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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: splash10-000i-0390100000-3dbdb8a71a711798760a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 174.0526 C8H7F3N+ 2 174.0525 0.35 193.0697 C11H9F2N+ 2 193.0698 -0.51 235.0801 C8H10F3N4O+ 5 235.0801 -0.03 391.0988 C16H13F6N4O+ 1 391.0988 0.06 408.1255 C16H16F6N5O+ 1 408.1254 0.33 409.129 C14H16F5N7O2+ 1 409.128 2.48 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 174.0526 300415.5 48 193.0697 2205296.5 356 235.0801 6180320 999 391.0988 672681.6 108 408.1255 518073.3 83 409.129 278394.9 45 //