ACCESSION: MSBNK-Eawag-EQ301204
RECORD_TITLE: Atazanavir; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-014i-0900000000-b12f0e782420703086c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
100.1122 C6H14N+ 1 100.1121 1.04
101.0961 C6H13O+ 1 101.0961 0.58
102.0549 C4H8NO2+ 1 102.055 -0.34
103.0542 C8H7+ 1 103.0542 -0.45
105.0701 C8H9+ 1 105.0699 1.93
112.0757 C6H10NO+ 1 112.0757 0
115.0541 C9H7+ 1 115.0542 -1.01
117.0572 C8H7N+ 1 117.0573 -1.2
117.0699 C9H9+ 1 117.0699 0.03
120.0808 C8H10N+ 1 120.0808 0.12
128.062 C10H8+ 1 128.0621 -0.17
129.0699 C10H9+ 1 129.0699 0.1
131.0856 C10H11+ 1 131.0855 0.86
132.0808 C9H10N+ 1 132.0808 0.26
134.0963 C9H12N+ 1 134.0964 -0.71
139.0541 C11H7+ 1 139.0542 -0.62
140.0497 C10H6N+ 1 140.0495 1.53
140.0623 C11H8+ 1 140.0621 1.42
141.0698 C11H9+ 1 141.0699 -0.33
144.102 C7H14NO2+ 1 144.1019 0.45
146.0964 C10H12N+ 1 146.0964 -0.11
147.0808 C10H11O+ 1 147.0804 2.3
153.0571 C11H7N+ 1 153.0573 -1.05
156.0809 C11H10N+ 1 156.0808 0.86
166.0653 C12H8N+ 1 166.0651 1.23
167.0732 C12H9N+ 1 167.073 1.55
168.0807 C12H10N+ 1 168.0808 -0.15
169.0884 C12H11N+ 1 169.0886 -1.19
170.0962 C12H12N+ 1 170.0964 -1.39
183.0916 C12H11N2+ 1 183.0917 -0.14
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
100.1122 587254.4 2
101.0961 3780228.1 14
102.0549 452495.1 1
103.0542 998677.5 3
105.0701 550449.7 2
112.0757 7798773.4 29
115.0541 2418212.6 9
117.0572 796296.9 3
117.0699 952559.3 3
120.0808 8584339.1 32
128.062 405439.1 1
129.0699 3258197.2 12
131.0856 562575.2 2
132.0808 492823.9 1
134.0963 406836.8 1
139.0541 2178402.9 8
140.0497 684031.4 2
140.0623 982758.6 3
141.0698 4121729.6 15
144.102 32547267.5 123
146.0964 954969.6 3
147.0808 399369 1
153.0571 741025.2 2
156.0809 428389.6 1
166.0653 3790880.3 14
167.0732 61370630.7 232
168.0807 264079761 999
169.0884 4457943.1 16
170.0962 1915325.2 7
183.0916 423169.4 1
//
