ACCESSION: MSBNK-Athens_Univ-AU225710
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.280 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$FOCUSED_ION: BASE_PEAK 408.1293
MS$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$SPLASH: splash10-00dl-0900000000-547bfa800d513ecd8892
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0362 C4H6F3O+ 3 127.0365 -2.69
  128.0398 C3[13]CH6F3O+ 1 128.0404 -5.19
  134.0408 F3H5N4O+ 5 134.041 -1.75
  137.0332 C4H3N5O+ 3 137.0332 -0.01
  138.0282 F4H4N3O+ 4 138.0285 -2.02
  145.0267 C7H3N3O+ 4 145.0271 -2.18
  151.0359 CH5F4N3O+ 4 151.0363 -2.7
  153.0386 C8H5F2N+ 4 153.0385 0.77
  154.0472 F4H6N4O+ 4 154.0472 -0.22
  165.0393 CH5F4N4O+ 4 165.0394 -0.75
  168.0384 C9H6F2O+ 5 168.0381 1.7
  171.0424 CH6F5N3O+ 5 171.0426 -1.04
  174.0538 C5H8F4NO+ 5 174.0537 0.66
  175.0566 C4[13]CH8F4NO+ 1 175.0576 -5.18
  176.044 C3H6F4N3O+ 4 176.0442 -0.61
  193.0711 C8H10F3NO+ 7 193.0709 1.14
  194.0737 C7[13]CH10F3NO+ 1 194.0748 -5.71
  199.0386 C10H6F3O+ 11 199.0365 10.31
  219.0498 C12H7F2NO+ 12 219.049 3.7
  235.082 C13H11F2NO+ 12 235.0803 7.26
  236.0842 C12[13]CH11F2NO+ 1 236.0842 -0.29
  391.1019 C16H13F6N4O+ 1 391.0988 7.92
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  127.0362 53184 109
  128.0398 3440 7
  134.0408 4328 8
  137.0332 3244 6
  138.0282 17860 36
  145.0267 3728 7
  151.0359 6984 14
  153.0386 3940 8
  154.0472 65036 133
  165.0393 3144 6
  168.0384 6732 13
  171.0424 31060 63
  174.0538 484988 999
  175.0566 33652 69
  176.044 2872 5
  193.0711 312540 643
  194.0737 18108 37
  199.0386 3064 6
  219.0498 3116 6
  235.082 67372 138
  236.0842 7444 15
  391.1019 4708 9
//