ACCESSION: MSBNK-Eawag-EQ301606
RECORD_TITLE: Darunavir; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.7 min
AC$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$SPLASH: splash10-052f-6900000000-f59c1c0d97f0a8ab00d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0495 C5H6N+ 1 80.0495 0.05
83.0491 C5H7O+ 1 83.0491 -0.14
85.0284 C4H5O2+ 1 85.0284 -0.19
86.0963 C5H12N+ 1 86.0964 -1.11
91.0542 C7H7+ 1 91.0542 0.04
92.0495 C6H6N+ 1 92.0495 -0.06
93.07 C7H9+ 1 93.0699 1.22
95.049 C6H7O+ 1 95.0491 -0.96
103.0542 C8H7+ 1 103.0542 0.03
105.0697 C8H9+ 2 105.0699 -1.78
108.0444 C6H6NO+ 1 108.0444 0.18
110.0601 C6H8NO+ 1 110.06 0.27
113.0597 C6H9O2+ 1 113.0597 -0.49
117.0698 C9H9+ 2 117.0699 -0.83
120.0558 C6H6N3+ 2 120.0556 1.47
120.0807 C8H10N+ 2 120.0808 -0.46
128.0494 C9H6N+ 2 128.0495 -0.75
128.0621 C10H8+ 1 128.0621 0.69
129.0699 C10H9+ 2 129.0699 -0.05
145.0647 C10H9O+ 2 145.0648 -0.77
146.0601 C9H8NO+ 2 146.06 0.41
146.0964 C10H12N+ 2 146.0964 -0.18
156.0112 C6H6NO2S+ 1 156.0114 -0.81
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
80.0495 1281646.4 184
83.0491 215040.1 31
85.0284 49901.9 7
86.0963 83182.1 11
91.0542 1167287.4 168
92.0495 6927962.5 999
93.07 68987.1 9
95.049 402820.5 58
103.0542 928224.5 133
105.0697 67267.5 9
108.0444 6584131.1 949
110.0601 2421877.5 349
113.0597 89229.5 12
117.0698 299183.8 43
120.0558 55633.2 8
120.0807 890848.5 128
128.0494 275543.5 39
128.0621 811959.4 117
129.0699 1259574.5 181
145.0647 108151.8 15
146.0601 200690.9 28
146.0964 67120.5 9
156.0112 209552.8 30
//
