ACCESSION: MSBNK-Eawag-EQ301205
RECORD_TITLE: Atazanavir; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (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$CHROMATOGRAPHY: RETENTION_TIME 11.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 705.3972
MS$FOCUSED_ION: PRECURSOR_M/Z 705.397
MS$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$SPLASH: splash10-014i-0900000000-8653232c61fe1f4f0881
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
100.1121 C6H14N+ 1 100.1121 0.64
101.0961 C6H13O+ 1 101.0961 0.38
102.0549 C4H8NO2+ 1 102.055 -0.24
103.0543 C8H7+ 1 103.0542 0.42
105.0699 C8H9+ 1 105.0699 -0.06
112.0757 C6H10NO+ 1 112.0757 -0.09
113.0384 C9H5+ 1 113.0386 -1.65
115.0542 C9H7+ 1 115.0542 -0.41
116.0491 C8H6N+ 1 116.0495 -2.98
117.0573 C8H7N+ 1 117.0573 -0.26
117.0698 C9H9+ 1 117.0699 -0.31
120.0807 C8H10N+ 1 120.0808 -0.3
128.0619 C10H8+ 1 128.0621 -0.79
129.07 C10H9+ 1 129.0699 0.57
139.0542 C11H7+ 1 139.0542 -0.19
140.0494 C10H6N+ 1 140.0495 -0.75
140.0621 C11H8+ 1 140.0621 0.27
141.0576 C10H7N+ 1 141.0573 2.41
141.0698 C11H9+ 1 141.0699 -0.26
142.0653 C10H8N+ 1 142.0651 1.51
144.1019 C7H14NO2+ 1 144.1019 0.31
146.0964 C10H12N+ 1 146.0964 -0.45
153.0572 C11H7N+ 1 153.0573 -0.53
166.0653 C12H8N+ 1 166.0651 1.23
167.0731 C12H9N+ 1 167.073 1.01
168.0807 C12H10N+ 1 168.0808 -0.39
169.0645 C12H9O+ 1 169.0648 -1.96
169.0884 C12H11N+ 1 169.0886 -1.13
170.0962 C12H12N+ 1 170.0964 -1.33
183.0918 C12H11N2+ 1 183.0917 0.52
184.0756 C12H10NO+ 1 184.0757 -0.71
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
100.1121 427466.1 2
101.0961 2178348.7 13
102.0549 377813 2
103.0543 1137352.3 7
105.0699 840886.2 5
112.0757 4211967.7 26
113.0384 379615.7 2
115.0542 4645665.8 28
116.0491 171056.4 1
117.0573 2387258.9 14
117.0698 940694.6 5
120.0807 5607081.8 34
128.0619 1124698.4 6
129.07 2352074.5 14
139.0542 5023869.7 31
140.0494 1228542.8 7
140.0621 2127961 13
141.0576 754080.8 4
141.0698 7841732.1 48
142.0653 717277.8 4
144.1019 7724089 47
146.0964 387218.4 2
153.0572 1866279.6 11
166.0653 9398415.2 58
167.0731 123336547.7 762
168.0807 161685770.3 999
169.0645 187751.7 1
169.0884 2421757.6 14
170.0962 1518662.8 9
183.0918 168055 1
184.0756 376127.2 2
//
