ACCESSION: MSBNK-Athens_Univ-AU214804
RECORD_TITLE: Atazanavir; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
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 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 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: splash10-014r-0905010000-a81a2d1bd38bef65bb85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0811 C8H10N+ 1 120.0808 3.11
144.1025 C7H14NO2+ 3 144.1019 4.24
146.0969 C10H12N+ 2 146.0964 3.18
167.0734 C12H9N+ 4 167.073 2.77
168.0815 C12H10N+ 4 168.0808 4.27
169.0853 C11[13]CH10N+ 1 169.0847 3.63
311.1773 C19H23N2O2+ 9 311.1754 6.19
322.1932 C22H26O2+ 11 322.1927 1.61
328.1823 C24H24O+ 10 328.1822 0.52
335.1992 C21H25N3O+ 10 335.1992 -0.15
336.2021 C15H30NO7+ 9 336.2017 1.39
337.2041 C14[13]CH30NO7+ 1 337.2056 -4.52
363.2201 C24H29NO2+ 12 363.2193 2.36
371.21 C23H25N5+ 10 371.2104 -1.1
424.2412 C30H32O2+ 14 424.2397 3.56
425.2434 C29[13]CH32O2+ 1 425.2436 -0.38
499.274 C35H35N2O+ 15 499.2744 -0.77
502.2821 C31H38N2O4+ 15 502.2826 -1.03
516.301 C35H38N3O+ 16 516.3009 0.17
534.3115 C35H40N3O2+ 14 534.3115 -0.02
535.314 C30H41N5O4+ 13 535.3153 -2.36
536.3177 C29[13]CH41N5O4+ 1 536.3192 -2.73
612.3595 C32H48N6O6+ 6 612.363 -5.65
613.3627 C31[13]CH48N6O6+ 1 613.3669 -6.89
705.4019 C38H53N6O7+ 1 705.397 6.86
706.4056 C37[13]CH53N6O7+ 1 706.4009 6.54
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
120.0811 12664 10
144.1025 84176 67
146.0969 10872 8
167.0734 37904 30
168.0815 1243220 999
169.0853 110120 88
311.1773 11308 9
322.1932 7260 5
328.1823 12952 10
335.1992 726500 583
336.2021 115204 92
337.2041 12720 10
363.2201 9152 7
371.21 9416 7
424.2412 20812 16
425.2434 7728 6
499.274 12600 10
502.2821 7128 5
516.301 8448 6
534.3115 134812 108
535.314 49344 39
536.3177 7292 5
612.3595 17796 14
613.3627 7492 6
705.4019 24912 20
706.4056 13724 11
//
