ACCESSION: MSBNK-Athens_Univ-AU214803
RECORD_TITLE: Atazanavir; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.798 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$FOCUSED_ION: BASE_PEAK 705.4011
MS$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$SPLASH: splash10-052r-0309021800-183f6ac31fcaa7a51e41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.1024 C7H14NO2+ 3 144.1019 3.2
  146.0974 C10H12N+ 2 146.0964 6.76
  167.0737 C12H9N+ 4 167.073 4.2
  168.0816 C12H10N+ 4 168.0808 4.83
  169.0851 C11[13]CH10N+ 1 169.0847 2.74
  170.0962 C12H12N+ 4 170.0964 -1.28
  311.1771 C19H23N2O2+ 9 311.1754 5.56
  322.1949 C11H26N6O5+ 11 322.1959 -3.13
  335.1994 C21H25N3O+ 10 335.1992 0.41
  336.2025 C16H26N5O3+ 9 336.203 -1.52
  337.2041 C15[13]CH26N5O3+ 1 337.2069 -8.38
  371.2093 C22H29NO4+ 10 371.2091 0.41
  372.2116 C21[13]CH29NO4+ 1 372.213 -3.78
  397.2253 C24H31NO4+ 11 397.2248 1.26
  424.2413 C19H32N6O5+ 14 424.2429 -3.65
  499.2737 C33H33N5+ 15 499.273 1.33
  500.276 C32[13]CH33N5+ 1 500.277 -1.86
  502.2817 C29H36N5O3+ 15 502.2813 0.85
  516.3016 C35H38N3O+ 15 516.3009 1.2
  534.312 C35H40N3O2+ 14 534.3115 0.86
  535.3151 C30H41N5O4+ 14 535.3153 -0.29
  536.3175 C29[13]CH41N5O4+ 1 536.3192 -3.16
  544.2964 C36H38N3O2+ 14 544.2959 0.92
  612.3591 C38H48N2O5+ 6 612.3558 5.42
  613.3634 C38H49N2O5+ 8 613.3636 -0.37
  614.3636 C37[13]CH49N2O5+ 1 614.3675 -6.43
  673.3721 C37H49N6O6+ 3 673.3708 1.89
  674.3791 C36[13]CH49N6O6+ 1 674.3747 6.57
  687.3919 C38H51N6O6+ 1 687.3865 7.96
  688.3964 C38H52N6O6+ 1 688.3943 3.02
  689.4032 C37[13]CH52N6O6+ 1 689.3982 7.26
  705.4037 C38H53N6O7+ 1 705.397 9.45
  706.4061 C37[13]CH53N6O7+ 1 706.4009 7.37
  707.4084 C36[13]C2H53N6O7+ 1 707.4043 5.79
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  144.1024 10628 25
  146.0974 2072 4
  167.0737 6832 16
  168.0816 154652 373
  169.0851 17240 41
  170.0962 5264 12
  311.1771 6984 16
  322.1949 3052 7
  335.1994 414116 999
  336.2025 65448 157
  337.2041 7760 18
  371.2093 7700 18
  372.2116 2460 5
  397.2253 2412 5
  424.2413 7088 17
  499.2737 10308 24
  500.276 4104 9
  502.2817 3008 7
  516.3016 3620 8
  534.312 105036 253
  535.3151 35348 85
  536.3175 6480 15
  544.2964 2228 5
  612.3591 24060 58
  613.3634 9320 22
  614.3636 2104 5
  673.3721 6316 15
  674.3791 2676 6
  687.3919 20072 48
  688.3964 8228 19
  689.4032 2568 6
  705.4037 322452 777
  706.4061 141572 341
  707.4084 26028 62
//