ACCESSION: MSBNK-Athens_Univ-AU228801
RECORD_TITLE: Lopinavir; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2288
CH$NAME: Lopinavir
CH$NAME: (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C37H48N4O5
CH$EXACT_MASS: 628.3624706
CH$SMILES: Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C
CH$IUPAC: InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
CH$LINK: CAS
192725-17-0
CH$LINK: CHEBI
31781
CH$LINK: KEGG
C12871
CH$LINK: PUBCHEM
CID:92727
CH$LINK: INCHIKEY
KJHKTHWMRKYKJE-SUGCFTRWSA-N
CH$LINK: CHEMSPIDER
83706
CH$LINK: COMPTOX
DTXSID8046456
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.785 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 629.369
MS$FOCUSED_ION: PRECURSOR_M/Z 629.3697
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-004j-0000309000-ba8ad3e465a2f0fad60b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
155.1168 C8H15N2O+ 3 155.1179 -7.06
183.1118 C6H17NO5+ 3 183.1101 9.39
184.1149 C5[13]CH17NO5+ 1 184.114 4.51
429.2526 C28H33N2O2+ 7 429.2537 -2.44
447.2642 C28H35N2O3+ 7 447.2642 -0.09
448.2672 C27[13]CH35N2O3+ 1 448.2681 -1.99
449.2701 C26[13]C2H35N2O3+ 1 449.2715 -2.97
611.3589 C37H47N4O4+ 1 611.3592 -0.41
612.3622 C36[13]CH47N4O4+ 1 612.3631 -1.52
629.3706 C37H49N4O5+ 1 629.3697 1.29
630.3737 C36[13]CH49N4O5+ 1 630.3737 0.11
631.3758 C35[13]C2H49N4O5+ 1 631.377 -1.9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
155.1168 26500 16
183.1118 179896 113
184.1149 15348 9
429.2526 13972 8
447.2642 658280 416
448.2672 163236 103
449.2701 20204 12
611.3589 52172 33
612.3622 18624 11
629.3706 1578632 999
630.3737 565780 358
631.3758 97968 61
//
