ACCESSION: MSBNK-Eawag-EQ301203
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.6 min
AC$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$SPLASH: splash10-014i-0900000000-5bc5083ca9dae2cb839a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0699 C5H9+ 1 69.0699 0.05
76.0393 C2H6NO2+ 1 76.0393 -0.06
91.0541 C7H7+ 1 91.0542 -1.06
100.1122 C6H14N+ 1 100.1121 1.44
101.0961 C6H13O+ 1 101.0961 0.48
105.0701 C8H9+ 1 105.0699 1.74
112.0757 C6H10NO+ 1 112.0757 0.09
117.0699 C9H9+ 1 117.0699 0.11
120.0808 C8H10N+ 1 120.0808 0.04
129.0699 C10H9+ 1 129.0699 0.1
131.0857 C10H11+ 1 131.0855 1.55
132.081 C9H10N+ 1 132.0808 1.47
141.0698 C11H9+ 1 141.0699 -0.26
144.102 C7H14NO2+ 1 144.1019 0.73
146.0964 C10H12N+ 1 146.0964 0.1
147.0803 C10H11O+ 1 147.0804 -0.69
164.1073 C10H14NO+ 1 164.107 2.07
166.0645 C12H8N+ 1 166.0651 -3.83
167.0731 C12H9N+ 1 167.073 0.83
168.0808 C12H10N+ 1 168.0808 0.14
169.0885 C12H11N+ 1 169.0886 -0.66
170.0964 C12H12N+ 1 170.0964 -0.39
183.0918 C12H11N2+ 1 183.0917 0.79
183.1047 C13H13N+ 1 183.1043 2.29
192.1019 C11H14NO2+ 1 192.1019 0.08
212.1185 C13H14N3+ 1 212.1182 1.11
287.1541 C20H19N2+ 1 287.1543 -0.64
302.1539 C21H20NO+ 3 302.1539 -0.04
335.1967 C18H27N2O4+ 3 335.1965 0.38
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
69.0699 3128724.4 14
76.0393 2785102.2 12
91.0541 857806.2 3
100.1122 452841.6 2
101.0961 2321461.2 10
105.0701 596083.9 2
112.0757 5367255.4 24
117.0699 636474.8 2
120.0808 6976273.4 31
129.0699 2530728.1 11
131.0857 609597.8 2
132.081 362991.7 1
141.0698 972433.9 4
144.102 48252499.7 218
146.0964 1767170.7 7
147.0803 391039.8 1
164.1073 567972.2 2
166.0645 398133.7 1
167.0731 11395132.3 51
168.0808 220998698.9 999
169.0885 3854064 17
170.0964 2210329.2 9
183.0918 374413.3 1
183.1047 488756.5 2
192.1019 440103.2 1
212.1185 351590.4 1
287.1541 512453.8 2
302.1539 357428.8 1
335.1967 2687497.4 12
//
