ACCESSION: MSBNK-Eawag-EA290310
RECORD_TITLE: Sitagliptin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2903

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)-1-butanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₅F₆N₅O
CH$EXACT_MASS: 407.1181
CH$SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 408.1261
MS$FOCUSED_ION: PRECURSOR_M/Z 408.1254
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00dl-0910000000-62ba59074d19e0d89306
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  127.0354 C7H5F2+ 2 127.0354 0.05
  138.0274 C3H3F3N3+ 2 138.0274 0.09
  151.0357 C9H5F2+ 3 151.0354 1.9
  154.0463 C8H6F2N+ 2 154.0463 0.18
  171.0416 C9H6F3+ 2 171.0416 -0.01
  174.0526 C8H7F3N+ 2 174.0525 0.29
  176.043 C6H5F3N3+ 2 176.043 0.12
  193.0696 C6H8F3N4+ 2 193.0696 0.12
  199.0367 C10H6F3O+ 2 199.0365 0.62
  219.0487 C7H6F3N4O+ 5 219.0488 -0.78
  235.08 C8H10F3N4O+ 5 235.0801 -0.48
  391.0996 C16H13F6N4O+ 1 391.0988 2.1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0495 35520.7 15
  127.0354 18017.6 7
  138.0274 44712.6 19
  151.0357 5902 2
  154.0463 92477.1 40
  171.0416 156975 69
  174.0526 2261284.1 999
  176.043 5744.7 2
  193.0696 1606957.7 709
  199.0367 15480 6
  219.0487 30891.5 13
  235.08 658616.3 290
  391.0996 34487.5 15
//