ACCESSION: MSBNK-Eawag-EQ301202
RECORD_TITLE: Atazanavir; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-014i-0903000000-d1f4ac03716e2751bf4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
101.0961 C6H13O+ 1 101.0961 -0.41
112.0757 C6H10NO+ 1 112.0757 0
120.0808 C8H10N+ 1 120.0808 0.12
129.07 C10H9+ 1 129.0699 1.27
131.0857 C10H11+ 1 131.0855 1.7
144.102 C7H14NO2+ 1 144.1019 0.59
146.0965 C10H12N+ 1 146.0964 0.3
147.0804 C10H11O+ 1 147.0804 -0.15
162.0915 C10H12NO+ 1 162.0913 0.68
164.1071 C10H14NO+ 1 164.107 0.85
167.0728 C12H9N+ 1 167.073 -0.96
168.0808 C12H10N+ 1 168.0808 0.32
169.0886 C12H11N+ 1 169.0886 -0.24
170.0964 C12H12N+ 1 170.0964 -0.45
172.0966 C8H14NO3+ 1 172.0968 -1.22
177.1024 C10H13N2O+ 1 177.1022 0.74
183.0921 C12H11N2+ 1 183.0917 2.1
185.1074 C12H13N2+ 1 185.1073 0.57
192.1018 C11H14NO2+ 1 192.1019 -0.34
212.1183 C13H14N3+ 1 212.1182 0.59
250.1075 C13H16NO4+ 2 250.1074 0.42
287.1543 C20H19N2+ 1 287.1543 0.02
311.1751 C19H23N2O2+ 2 311.1754 -0.95
335.1966 C18H27N2O4+ 3 335.1965 0.26
371.2086 C22H29NO4+ 3 371.2091 -1.24
424.2386 C28H30N3O+ 3 424.2383 0.54
499.2708 C30H35N4O3+ 4 499.2704 0.77
534.3078 C30H40N5O4+ 3 534.3075 0.52
687.3877 C38H51N6O6+ 1 687.3865 1.75
705.3962 C38H53N6O7+ 1 705.397 -1.21
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
101.0961 394574.8 2
112.0757 538619.3 3
120.0808 7464992.1 41
129.07 752045.8 4
131.0857 199185.4 1
144.102 33167090 184
146.0965 3453957 19
147.0804 386942.6 2
162.0915 679664.8 3
164.1071 835389 4
167.0728 1568451.3 8
168.0808 179175240.7 999
169.0886 3144544.4 17
170.0964 3303830.2 18
172.0966 769013.3 4
177.1024 523888.3 2
183.0921 191440.7 1
185.1074 485943.9 2
192.1018 410264.2 2
212.1183 932493 5
250.1075 617606.8 3
287.1543 522868.2 2
311.1751 1060930.1 5
328.1811 3704483.733 20
335.1966 76025735.1 423
363.2181 3338027.007 18
371.2086 1134004.3 6
424.2386 3787590.4 21
499.2708 1255865.9 7
516.2972 2140631.557 11
534.3078 18370487.6 102
612.3554 1918066.049 10
687.3877 534960.5 2
705.3962 839843.3 4
//
