ACCESSION: MSBNK-Athens_Univ-AU228802
RECORD_TITLE: Lopinavir; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.826 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$FOCUSED_ION: BASE_PEAK 629.3696
MS$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: splash10-000t-0500900000-b26acb5f91e9e55a6be5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
155.1171 C5H17NO4+ 3 155.1152 12.26
156.1199 C4[13]CH17NO4+ 1 156.1191 5.02
183.112 C6H17NO5+ 3 183.1101 10.33
184.1152 C5[13]CH17NO5+ 1 184.114 6.42
429.2539 C28H33N2O2+ 7 429.2537 0.48
430.2564 C27[13]CH33N2O2+ 1 430.2576 -2.68
447.2647 C28H35N2O3+ 8 447.2642 1.01
448.2678 C27[13]CH35N2O3+ 1 448.2681 -0.65
449.2703 C26[13]C2H35N2O3+ 1 449.2715 -2.52
611.3595 C37H47N4O4+ 1 611.3592 0.57
612.3629 C36[13]CH47N4O4+ 1 612.3631 -0.38
629.3699 C37H49N4O5+ 1 629.3697 0.32
630.3734 C36[13]CH49N4O5+ 1 630.3737 -0.42
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
155.1171 189068 138
156.1199 13860 10
183.112 1040592 763
184.1152 93380 68
429.2539 183120 134
430.2564 48468 35
447.2647 1361608 999
448.2678 372936 273
449.2703 41932 30
611.3595 75728 55
612.3629 30844 22
629.3699 46988 34
630.3734 21876 16
//
