ACCESSION: MSBNK-Eawag-EQ301253
RECORD_TITLE: Atazanavir; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3012
CH$NAME: Atazanavir
CH$NAME: N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[[[(2S)-2-(carbomethoxyamino)-3,3-dimethyl-butanoyl]amino]-[4-(2-pyridyl)benzyl]amino]-2-hydroxy-propyl]carbamoyl]-2,2-dimethyl-propyl]carbamic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C38H52N6O7
CH$EXACT_MASS: 704.38975
CH$SMILES: CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(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$LINK: KEGG
D07471
CH$LINK: PUBCHEM
CID:148192
CH$LINK: INCHIKEY
AXRYRYVKAWYZBR-GASGPIRDSA-N
CH$LINK: CHEMSPIDER
130642
CH$LINK: COMPTOX
DTXSID9048691
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 703.3829
MS$FOCUSED_ION: PRECURSOR_M/Z 703.3825
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-2900000000-0560d48dd9132e669b65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0044 C3HN2O2- 1 97.0044 0.61
98.0122 C3H2N2O2- 1 98.0122 0.14
99.02 C3H3N2O2- 1 99.02 -0.41
116.0507 C8H6N- 1 116.0506 0.67
126.0309 C4H4N3O2- 1 126.0309 0.32
139.0512 C6H7N2O2- 1 139.0513 -0.8
153.0672 C7H9N2O2- 1 153.067 1.43
154.0752 C7H10N2O2- 1 154.0748 2.75
155.0826 C7H11N2O2- 1 155.0826 -0.01
168.0817 C12H10N- 1 168.0819 -1.27
182.0936 C8H12N3O2- 1 182.0935 0.71
193.077 C13H9N2- 1 193.0771 -0.84
195.0927 C13H11N2- 1 195.0928 -0.57
230.0698 C12H10N2O3- 1 230.0697 0.39
287.1403 C16H19N2O3- 1 287.1401 0.78
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
97.0044 667078.8 21
98.0122 8129967.5 258
99.02 170050.2 5
116.0507 37020.3 1
126.0309 59013.8 1
139.0512 110037.3 3
153.0672 143359.4 4
154.0752 32772.7 1
155.0826 31478588.9 999
168.0817 111471.5 3
182.0936 47598.6 1
193.077 99619.5 3
195.0927 1441778.4 45
230.0698 122539.8 3
287.1403 181913.6 5
//
