ACCESSION: MSBNK-Athens_Univ-AU214809
RECORD_TITLE: Atazanavir; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 1.579 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$FOCUSED_ION: BASE_PEAK 453.2791
MS$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$SPLASH: splash10-052r-0309021800-80ff3ef0c33164b49730
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0818 C8H10N+ 1 120.0808 8.41
  144.1027 C7H14NO2+ 3 144.1019 5.3
  167.0734 C12H9N+ 4 167.073 2.81
  168.0814 C12H10N+ 4 168.0808 3.86
  169.0854 C11[13]CH10N+ 1 169.0847 4.15
  170.097 C12H12N+ 4 170.0964 3.61
  311.1778 C24H23+ 10 311.1794 -5.12
  312.1808 C23[13]CH23+ 1 312.1833 -7.96
  322.1927 C22H26O2+ 11 322.1927 -0.06
  328.1832 C10H26N5O7+ 11 328.1827 1.72
  335.1991 C21H25N3O+ 10 335.1992 -0.46
  336.2021 C15H30NO7+ 9 336.2017 1.28
  337.2042 C14[13]CH30NO7+ 1 337.2056 -4.07
  371.2095 C22H29NO4+ 10 371.2091 1.01
  372.217 C21[13]CH29NO4+ 1 372.213 10.69
  397.2269 C27H29N2O+ 11 397.2274 -1.33
  424.2413 C19H32N6O5+ 14 424.2429 -3.67
  434.0749 C23H10N6O4+ 14 434.0758 -2.04
  499.274 C35H35N2O+ 15 499.2744 -0.86
  500.2789 C34[13]CH35N2O+ 1 500.2783 1.26
  502.282 C31H38N2O4+ 15 502.2826 -1.15
  516.3045 C26H40N6O5+ 14 516.3055 -1.92
  519.3033 C26H41N5O6+ 13 519.3051 -3.46
  520.3169 C31H42N3O4+ 15 520.317 -0.15
  534.3122 C37H42O3+ 14 534.3128 -1.13
  535.3144 C30H41N5O4+ 13 535.3153 -1.6
  536.3162 C29[13]CH41N5O4+ 1 536.3192 -5.66
  544.2949 C34H36N6O+ 15 544.2945 0.64
  612.3594 C32H48N6O6+ 6 612.363 -5.88
  613.3606 C33H49N4O7+ 9 613.3596 1.67
  614.3601 C32[13]CH49N4O7+ 1 614.3635 -5.48
  673.3769 C37H49N6O6+ 2 673.3708 9.02
  674.3792 C36[13]CH49N6O6+ 1 674.3747 6.58
  687.3923 C38H51N6O6+ 1 687.3865 8.47
  688.3945 C38H52N6O6+ 1 688.3943 0.31
  689.395 C37[13]CH52N6O6+ 1 689.3982 -4.62
  705.4042 C38H53N6O7+ 1 705.397 10.14
  706.4067 C37[13]CH53N6O7+ 1 706.4009 8.13
  707.4091 C36[13]C2H53N6O7+ 1 707.4043 6.76
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  120.0818 1268 5
  144.1027 5936 24
  167.0734 3416 14
  168.0814 92356 387
  169.0854 9840 41
  170.097 3060 12
  311.1778 3492 14
  312.1808 1428 5
  322.1927 2012 8
  328.1832 1896 7
  335.1991 237972 999
  336.2021 44352 186
  337.2042 5080 21
  371.2095 5720 24
  372.217 1452 6
  397.2269 1772 7
  424.2413 4340 18
  434.0749 1340 5
  499.274 7012 29
  500.2789 2036 8
  502.282 1824 7
  516.3045 2228 9
  519.3033 1452 6
  520.3169 1320 5
  534.3122 63852 268
  535.3144 20308 85
  536.3162 3412 14
  544.2949 1408 5
  612.3594 14420 60
  613.3606 6360 26
  614.3601 1240 5
  673.3769 4440 18
  674.3792 1920 8
  687.3923 11432 47
  688.3945 5476 22
  689.395 1560 6
  705.4042 185288 777
  706.4067 89676 376
  707.4091 17972 75
//