ACCESSION: MSBNK-Athens_Univ-AU214811
RECORD_TITLE: Atazanavir; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 2148

CH$NAME: Atazanavir
CH$NAME: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₈H₅₂N₆O₇
CH$EXACT_MASS: 704.3897480
CH$SMILES: CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
CH$IUPAC: InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
CH$LINK: CAS 198904-31-3
CH$LINK: CHEBI 37924
CH$LINK: PUBCHEM CID:148192
CH$LINK: INCHIKEY AXRYRYVKAWYZBR-GASGPIRDSA-N
CH$LINK: CHEMSPIDER 130642
CH$LINK: COMPTOX DTXSID9048691

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 1.565 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$FOCUSED_ION: BASE_PEAK 453.2799
MS$FOCUSED_ION: PRECURSOR_M/Z 705.397
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$SPLASH: splash10-014i-0901000000-2cab39484fbefdc6d5a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0815 C8H10N+ 1 120.0808 5.76
  144.103 C7H14NO2+ 2 144.1019 7.32
  145.1061 C6[13]CH14NO2+ 1 145.1058 1.93
  146.0973 C10H12N+ 2 146.0964 5.84
  167.0739 H13N3O7+ 4 167.0748 -5.45
  168.0819 H14N3O7+ 4 168.0826 -4.37
  328.183 C10H26N5O7+ 11 328.1827 1.02
  335.1997 C21H25N3O+ 11 335.1992 1.52
  336.2029 C20[13]CH25N3O+ 1 336.2031 -0.72
  363.2218 C15H31N4O6+ 11 363.2238 -5.59
  534.3128 C37H42O3+ 13 534.3128 -0.12
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  120.0815 18044 10
  144.103 185724 113
  145.1061 15280 9
  146.0973 10520 6
  167.0739 69684 42
  168.0819 1640888 999
  328.183 8888 5
  335.1997 213744 130
  336.2029 40132 24
  363.2218 9252 5
  534.3128 20472 12
//