ACCESSION: MSBNK-Eawag-EQ301604
RECORD_TITLE: Darunavir; 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 3016
CH$NAME: Darunavir
CH$NAME: N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl(sulfanilyl)amino]propyl]carbamic acid [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H37N3O7S
CH$EXACT_MASS: 547.23522
CH$SMILES: CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
CH$IUPAC: InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
CH$LINK: CAS
206361-99-1
CH$LINK: KEGG
D03656
CH$LINK: PUBCHEM
CID:213039
CH$LINK: INCHIKEY
CJBJHOAVZSMMDJ-HEXNFIEUSA-N
CH$LINK: CHEMSPIDER
184733
CH$LINK: COMPTOX
DTXSID0046779
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 548.2426
MS$FOCUSED_ION: PRECURSOR_M/Z 548.2425
MS$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$SPLASH: splash10-0a4i-2900000000-98bfa9c688e4cb2dbbc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0494 C5H6N+ 1 80.0495 -0.69
83.0493 C5H7O+ 1 83.0491 1.31
84.0806 C5H10N+ 1 84.0808 -1.73
85.0284 C4H5O2+ 1 85.0284 -0.42
85.0647 C5H9O+ 1 85.0648 -0.6
86.0964 C5H12N+ 1 86.0964 -0.07
91.0542 C7H7+ 1 91.0542 -0.73
92.0494 C6H6N+ 1 92.0495 -0.28
93.0698 C7H9+ 1 93.0699 -0.72
94.0649 C6H8N+ 1 94.0651 -2.29
95.0491 C6H7O+ 1 95.0491 -0.54
96.0808 C6H10N+ 1 96.0808 0.46
100.1121 C6H14N+ 1 100.1121 0.14
103.0542 C8H7+ 1 103.0542 -0.06
105.0698 C8H9+ 1 105.0699 -1.11
108.0444 C6H6NO+ 1 108.0444 0
110.0601 C6H8NO+ 1 110.06 0.27
113.0597 C6H9O2+ 1 113.0597 0.04
113.1072 C6H13N2+ 1 113.1073 -1.55
114.115 C6H14N2+ 1 114.1151 -0.88
117.0697 C9H9+ 2 117.0699 -1.59
120.0555 C6H6N3+ 1 120.0556 -1.03
120.0807 C8H10N+ 2 120.0808 -0.46
127.1231 C7H15N2+ 1 127.123 0.59
128.0617 C10H8+ 2 128.0621 -2.82
129.0698 C10H9+ 2 129.0699 -0.28
131.0855 C10H11+ 2 131.0855 -0.05
144.0807 C10H10N+ 2 144.0808 -0.66
146.0599 C9H8NO+ 2 146.06 -0.69
146.0965 C10H12N+ 2 146.0964 0.3
156.0114 C6H6NO2S+ 1 156.0114 -0.1
158.0965 C11H12N+ 2 158.0964 0.53
200.1431 C14H18N+ 2 200.1434 -1.38
202.159 C14H20N+ 2 202.159 0.07
220.1696 C14H22NO+ 2 220.1696 0.09
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
80.0494 193385.6 21
83.0493 75769.3 8
84.0806 62598.8 6
85.0284 85628.4 9
85.0647 280107.6 30
86.0964 675361.4 74
91.0542 416859.1 45
92.0494 4801552 527
93.0698 55778.9 6
94.0649 68510.6 7
95.0491 576003 63
96.0808 83705.6 9
100.1121 95565.9 10
103.0542 317871.4 34
105.0698 60956.9 6
108.0444 7610908.6 836
110.0601 928307.6 102
113.0597 954889.5 104
113.1072 262943.3 28
114.115 116055.7 12
117.0697 108972.6 11
120.0555 119014 13
120.0807 2048877.4 225
127.1231 384507.3 42
128.0617 55305.8 6
129.0698 1732827 190
131.0855 119029.5 13
144.0807 325701.4 35
146.0599 101087.2 11
146.0965 781622.2 85
156.0114 9091841.5 999
158.0965 113857.1 12
200.1431 102968.7 11
202.159 467335.3 51
220.1696 63095.1 6
//
