ACCESSION: MSBNK-Eawag-EQ301206
RECORD_TITLE: Atazanavir; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-014i-0900000000-902cba4c526d44dd49e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
101.0961 C6H13O+ 1 101.0961 0.38
102.0463 C8H6+ 1 102.0464 -1.29
103.0542 C8H7+ 1 103.0542 0.03
112.0757 C6H10NO+ 1 112.0757 0.26
113.0385 C9H5+ 1 113.0386 -0.32
115.0542 C9H7+ 1 115.0542 -0.49
116.0494 C8H6N+ 1 116.0495 -0.91
117.0572 C8H7N+ 1 117.0573 -0.43
117.0699 C9H9+ 1 117.0699 -0.23
120.0807 C8H10N+ 1 120.0808 -0.21
128.062 C10H8+ 1 128.0621 -0.09
129.0699 C10H9+ 1 129.0699 0.26
130.0651 C9H8N+ 1 130.0651 0.11
139.0542 C11H7+ 1 139.0542 0.1
140.0495 C10H6N+ 1 140.0495 0.32
140.062 C11H8+ 1 140.0621 -0.3
141.0576 C10H7N+ 1 141.0573 2.12
141.0698 C11H9+ 1 141.0699 -0.61
142.0654 C10H8N+ 1 142.0651 1.72
144.102 C7H14NO2+ 1 144.1019 0.87
145.0649 C10H9O+ 1 145.0648 0.75
153.0573 C11H7N+ 1 153.0573 -0.13
166.0654 C12H8N+ 1 166.0651 1.41
167.073 C12H9N+ 1 167.073 0.53
168.0806 C12H10N+ 1 168.0808 -0.75
169.0645 C12H9O+ 1 169.0648 -1.72
169.0884 C12H11N+ 1 169.0886 -1.19
170.0596 C11H8NO+ 1 170.06 -2.35
170.0961 C12H12N+ 1 170.0964 -2.09
184.0755 C12H10NO+ 1 184.0757 -0.87
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
101.0961 934763.9 5
102.0463 190495.8 1
103.0542 1194777.3 6
112.0757 1841903.2 10
113.0385 548829.1 3
115.0542 8445972.2 48
116.0494 375511 2
117.0572 4921992.4 28
117.0699 533686.9 3
120.0807 3181938.3 18
128.062 1187537.1 6
129.0699 1431625.9 8
130.0651 192262.5 1
139.0542 9474954.9 54
140.0495 2248318.8 13
140.062 4418399.5 25
141.0576 1490068.6 8
141.0698 9723687.9 56
142.0654 1102813.1 6
144.102 1463714.3 8
145.0649 228185.5 1
153.0573 2777201.9 16
166.0654 18264830.4 105
167.073 172529877.9 999
168.0806 78357644.8 453
169.0645 369775.9 2
169.0884 1208739.7 6
170.0596 214113.2 1
170.0961 657049.9 3
184.0755 779190.1 4
//
