ACCESSION: MSBNK-Athens_Univ-AU214834
RECORD_TITLE: Atazanavir; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.808 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$FOCUSED_ION: BASE_PEAK 705.4012
MS$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: splash10-0006-0079050100-10665090f50283ed3e59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0705 C8H10NO2+ 5 152.0706 -0.86
167.0924 C7H11N4O+ 8 167.0927 -1.82
211.1064 C8H13N5O2+ 11 211.1064 0.11
212.1107 C5H19NNaO6+ 12 212.1105 1.26
237.1227 C10H15N5O2+ 15 237.122 2.71
238.1178 C11H19NaO4+ 16 238.1176 1.13
239.1234 C10[13]CH19NaO4+ 1 239.1215 8.2
253.1173 C11H14N6Na+ 15 253.1172 0.37
254.1202 C10[13]CH14N6Na+ 1 254.1211 -3.65
268.1288 C12H18N3O4+ 17 268.1292 -1.37
313.1551 C19H20N3Na+ 18 313.1549 0.35
314.1611 C16H20N5O2+ 18 314.1612 -0.28
329.151 C19H17N6+ 20 329.1509 0.34
343.1654 C20H22N3NaO+ 19 343.1655 -0.35
344.1675 C14H27NNaO7+ 21 344.168 -1.49
345.1738 C13[13]CH27NNaO7+ 1 345.1719 5.65
357.1809 C20H25N2O4+ 21 357.1809 -0.02
358.1828 C13H27N4NaO6+ 21 358.1823 1.51
372.1906 C20H29NaO5+ 20 372.1907 -0.29
415.2021 C27H26N3Na+ 24 415.2019 0.58
509.2617 C27H38N2NaO6+ 30 509.2622 -1
510.2564 C24H35N6NaO5+ 29 510.2561 0.48
523.271 C33H34N5Na+ 31 523.2706 0.61
541.2832 C35H35N5O+ 31 541.2836 -0.83
542.2874 C32H41NNaO5+ 29 542.2877 -0.56
543.2986 C31[13]CH41NNaO5+ 1 543.2916 12.85
695.3694 C38H50N5NaO6+ 2 695.3653 5.85
727.3844 C38H52N6NaO7+ 1 727.379 7.51
728.3847 C37[13]CH52N6NaO7+ 1 728.3829 2.48
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
152.0705 304 18
167.0924 340 20
211.1064 3864 233
212.1107 372 22
237.1227 376 22
238.1178 4828 291
239.1234 464 28
253.1173 10176 614
254.1202 1148 69
268.1288 980 59
313.1551 304 18
314.1611 892 53
329.151 472 28
343.1654 16536 999
344.1675 4304 260
345.1738 660 39
357.1809 608 36
358.1828 344 20
372.1906 1768 106
415.2021 344 20
509.2617 1124 67
510.2564 672 40
523.271 488 29
541.2832 9004 543
542.2874 3224 194
543.2986 444 26
695.3694 436 26
727.3844 3500 211
728.3847 1664 100
//
