ACCESSION: MSBNK-Athens_Univ-AU228806
RECORD_TITLE: Lopinavir; LC-ESI-QTOF; MS2; CE: Ramp 28.3-42.4 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 28.3-42.4 eV
AC$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 11.818 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$FOCUSED_ION: BASE_PEAK 629.3688
MS$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: splash10-053r-0900400000-94c499fd840044bd6db9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0799 C5H12O3+ 2 120.0781 15.31
121.083 C4[13]CH12O3+ 1 121.082 8.2
155.1168 C5H17NO4+ 3 155.1152 10.4
156.1197 C4[13]CH17NO4+ 1 156.1191 4.06
183.1119 C9H15N2O2+ 3 183.1128 -5.14
184.115 C8[13]CH15N2O2+ 1 184.1167 -9.16
185.1168 C7[13]C2H15N2O2+ 1 185.1201 -17.72
250.1582 C18H20N+ 5 250.159 -3.38
310.1799 C18H22N4O+ 4 310.1788 3.53
311.1823 C17[13]CH22N4O+ 1 311.1827 -1.41
384.2314 C25H28N4+ 6 384.2308 1.37
412.227 C26H28N4O+ 5 412.2258 2.9
413.2297 C25[13]CH28N4O+ 1 413.2297 -0.02
429.2538 C28H33N2O2+ 7 429.2537 0.43
430.2569 C27[13]CH33N2O2+ 1 430.2576 -1.47
431.2593 C26[13]C2H33N2O2+ 1 431.2609 -3.66
447.2645 C28H35N2O3+ 8 447.2642 0.53
448.2674 C27[13]CH35N2O3+ 1 448.2681 -1.72
449.27 C26[13]C2H35N2O3+ 1 449.2715 -3.32
611.3586 C37H47N4O4+ 1 611.3592 -0.95
612.3614 C36[13]CH47N4O4+ 1 612.3631 -2.75
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
120.0799 87060 60
121.083 7616 5
155.1168 900708 622
156.1197 66372 45
183.1119 1446084 999
184.115 124724 86
185.1168 8860 6
250.1582 27764 19
310.1799 79608 54
311.1823 18300 12
384.2314 12352 8
412.227 26536 18
413.2297 7404 5
429.2538 605216 418
430.2569 170424 117
431.2593 19820 13
447.2645 334144 230
448.2674 104356 72
449.27 12660 8
611.3586 14852 10
612.3614 7748 5
//
