ACCESSION: MSBNK-Athens_Univ-AU214810
RECORD_TITLE: Atazanavir; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 453.2798
MS$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$SPLASH: splash10-014r-0905010000-caea5904e6817ce4b7ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0813 C8H10N+ 1 120.0808 4.31
  144.1028 C7H14NO2+ 3 144.1019 6.02
  145.106 C6[13]CH14NO2+ 1 145.1058 1.38
  146.097 C10H12N+ 2 146.0964 4.25
  167.0735 C12H9N+ 4 167.073 3.34
  168.0817 H14N3O7+ 4 168.0826 -5.3
  311.1771 C19H23N2O2+ 9 311.1754 5.3
  322.193 C22H26O2+ 10 322.1927 0.93
  328.1833 C10H26N5O7+ 11 328.1827 1.84
  335.1994 C21H25N3O+ 11 335.1992 0.69
  336.2024 C16H26N5O3+ 9 336.203 -1.74
  337.2049 C15[13]CH26N5O3+ 1 337.2069 -6.03
  363.2199 C24H29NO2+ 11 363.2193 1.72
  371.2104 C23H25N5+ 10 371.2104 -0.1
  424.2417 C19H32N6O5+ 14 424.2429 -2.74
  425.2454 C18[13]CH32N6O5+ 1 425.2468 -3.13
  499.2743 C35H35N2O+ 14 499.2744 -0.14
  502.2861 C36H38O2+ 15 502.2866 -1.08
  516.3017 C37H40O2+ 15 516.3023 -1.06
  534.3124 C37H42O3+ 13 534.3128 -0.75
  535.3156 C30H41N5O4+ 14 535.3153 0.56
  536.3198 C29[13]CH41N5O4+ 1 536.3192 1.08
  612.3595 C32H48N6O6+ 6 612.363 -5.61
  613.3631 C31[13]CH48N6O6+ 1 613.3669 -6.11
  705.4038 C38H53N6O7+ 1 705.397 9.66
  706.4079 C37[13]CH53N6O7+ 1 706.4009 9.9
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  120.0813 8988 9
  144.1028 73784 79
  145.106 4908 5
  146.097 9368 10
  167.0735 31412 33
  168.0817 931788 999
  311.1771 8844 9
  322.193 6156 6
  328.1833 10144 10
  335.1994 563680 604
  336.2024 88668 95
  337.2049 9968 10
  363.2199 7148 7
  371.2104 6880 7
  424.2417 16336 17
  425.2454 5204 5
  499.2743 10160 10
  502.2861 5440 5
  516.3017 7096 7
  534.3124 106456 114
  535.3156 38060 40
  536.3198 5644 6
  612.3595 13592 14
  613.3631 6244 6
  705.4038 19528 20
  706.4079 8380 8
//