ACCESSION: MSBNK-Athens_Univ-AU214833
RECORD_TITLE: Atazanavir; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+Na]+
DATE: 2016.02.28
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: KEGG
D07471
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.799 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$FOCUSED_ION: BASE_PEAK 705.4008
MS$FOCUSED_ION: PRECURSOR_M/Z 727.379
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-004l-0025020900-40135ead7afe04fa47f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
211.1056 C8H16N2NaO3+ 11 211.1053 1.3
238.1161 C8H18N2O6+ 14 238.1159 0.52
253.1161 C10H18N2NaO4+ 15 253.1159 0.69
254.1188 C5H19N4NaO6+ 15 254.1197 -3.46
343.1654 C19H23N2O4+ 19 343.1652 0.39
344.169 C18[13]CH23N2O4+ 1 344.1691 -0.33
345.1701 C21H24NNaO2+ 21 345.1699 0.62
372.1926 C22H28O5+ 22 372.1931 -1.28
541.2795 C32H40NNaO5+ 30 541.2799 -0.76
542.2879 C31[13]CH40NNaO5+ 1 542.2838 7.59
559.3022 C31H42N3NaO5+ 27 559.3017 0.91
695.3571 C38H50N5NaO6+ 3 695.3653 -11.83
695.3788 C38H50N5NaO6+ 2 695.3653 19.38
727.3845 C38H52N6NaO7+ 1 727.379 7.56
728.385 C37[13]CH52N6NaO7+ 1 728.3829 2.96
729.3862 C36[13]C2H52N6NaO7+ 1 729.3862 -0.08
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
211.1056 1228 102
238.1161 1432 119
253.1161 2200 183
254.1188 460 38
343.1654 7848 654
344.169 2200 183
345.1701 376 31
372.1926 896 74
541.2795 4032 336
542.2879 1608 134
559.3022 576 48
695.3571 348 29
695.3788 328 27
727.3845 11988 999
728.385 5608 467
729.3862 1232 102
//
