ACCESSION: MSBNK-Athens_Univ-AU225702
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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: KEGG D08516
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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.372 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 408.1281
MS$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$SPLASH: splash10-052r-0690500000-c28779e719a0e517d106
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0342 C2H4F3N3+ 3 127.0352 -8.02
  154.0472 F4H6N4O+ 4 154.0472 0.13
  174.0528 C8H7F3N+ 5 174.0525 1.93
  175.0558 C7[13]CH7F3N+ 1 175.0564 -3.58
  193.0706 C3H9F4N4O+ 4 193.0707 -0.38
  235.0815 C13H11F2NO+ 12 235.0803 4.81
  236.0835 C12[13]CH11F2NO+ 1 236.0842 -2.9
  237.0799 C10H9F2N5+ 10 237.0821 -9.28
  237.091 C11H13F4O+ 10 237.0897 5.41
  391.101 C16H13F6N4O+ 1 391.0988 5.69
  392.1029 C16H14F6N4O+ 2 392.1066 -9.62
  408.1282 C16H16F6N5O+ 1 408.1254 6.85
  409.1307 C15[13]CH16F6N5O+ 1 409.1293 3.56
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  127.0342 320 7
  154.0472 424 10
  174.0528 14756 353
  175.0558 1712 40
  193.0706 14720 352
  235.0815 41740 999
  236.0835 3932 94
  237.0799 328 7
  237.091 300 7
  391.101 3556 85
  392.1029 808 19
  408.1282 24100 576
  409.1307 4564 109
//