ACCESSION: MSBNK-Athens_Univ-AU228804
RECORD_TITLE: Lopinavir; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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: splash10-0a4i-0900000000-a58ab1abf069ad50beb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0799 C5H12O3+ 2 120.0781 14.7
121.0832 C4[13]CH12O3+ 1 121.082 9.66
131.0842 C10H11+ 2 131.0855 -9.75
135.0791 C7H9N3+ 3 135.0791 0.23
155.1167 C5H17NO4+ 3 155.1152 9.79
156.1198 C4[13]CH17NO4+ 1 156.1191 4.49
180.1007 C8H12N4O+ 4 180.1006 0.86
183.1118 C6H17NO5+ 3 183.1101 9.15
184.1149 C5[13]CH17NO5+ 1 184.114 4.79
233.1322 C18H17+ 3 233.1325 -1.33
250.1585 C15H22O3+ 5 250.1563 8.58
251.1613 C14[13]CH22O3+ 1 251.1602 4.08
310.18 C17H26O5+ 4 310.1775 8.21
311.1819 C16[13]CH26O5+ 1 311.1814 1.83
384.2316 C25H28N4+ 6 384.2308 1.93
385.2344 C24[13]CH28N4+ 1 385.2348 -0.88
412.2272 C28H30NO2+ 5 412.2271 0.32
429.2537 C25H35NO5+ 7 429.251 6.42
430.2561 C24[13]CH35NO5+ 1 430.2549 2.74
447.2635 C28H35N2O3+ 8 447.2642 -1.55
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
120.0799 202112 141
121.0832 16968 11
131.0842 8892 6
135.0791 7620 5
155.1167 1430572 999
156.1198 107644 75
180.1007 22300 15
183.1118 599636 418
184.1149 54480 38
233.1322 9552 6
250.1585 57980 40
251.1613 13228 9
310.18 115764 80
311.1819 28436 19
384.2316 24976 17
385.2344 7388 5
412.2272 19008 13
429.2537 125500 87
430.2561 37436 26
447.2635 14964 10
//
