ACCESSION: MSBNK-Athens_Univ-AU225708
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2257

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$EXACT_MASS: 407.1180794
CH$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$LINK: CHEBI 40237
CH$LINK: PUBCHEM CID:4369359
CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N
CH$LINK: CHEMSPIDER 3571948
CH$LINK: COMPTOX DTXSID70197572

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.331 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 338.179
MS$FOCUSED_ION: PRECURSOR_M/Z 408.1254
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-052r-0690500000-e57a8705659926af4a79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0362 C4H6F3O+ 3 127.0365 -2.21
  154.0479 C5H7F3NO+ 4 154.0474 3.23
  174.0534 F5H7N4O+ 5 174.0535 -0.34
  193.0708 C3H9F4N4O+ 4 193.0707 0.52
  235.082 C13H11F2NO+ 12 235.0803 7.19
  236.0844 C12[13]CH11F2NO+ 1 236.0842 0.73
  391.1018 C16H13F6N4O+ 1 391.0988 7.61
  392.105 C15[13]CH13F6N4O+ 1 392.1027 5.9
  408.129 C16H16F6N5O+ 1 408.1254 8.9
  409.1315 C15[13]CH16F6N5O+ 1 409.1293 5.59
  410.1311 C14[13]C2H16F6N5O+ 1 410.1326 -3.8
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  127.0362 1572 7
  154.0479 1428 6
  174.0534 63788 295
  193.0708 87636 406
  235.082 215472 999
  236.0844 15844 73
  391.1018 16016 74
  392.105 3664 16
  408.129 123224 571
  409.1315 21648 100
  410.1311 2060 9
//