ACCESSION: MSBNK-Athens_Univ-AU228805
RECORD_TITLE: Lopinavir; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.788 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$FOCUSED_ION: BASE_PEAK 629.37
MS$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-0900000000-98091b41cc80e54cd0e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0692 C9H9+ 1 117.0699 -6.04
120.0803 C8H10N+ 2 120.0808 -3.73
121.0836 C7[13]CH10N+ 1 121.0847 -9.08
129.0692 C10H9+ 1 129.0699 -5.36
131.0848 C10H11+ 2 131.0855 -5.82
132.0806 C9H10N+ 2 132.0808 -1.26
135.0797 C7H9N3+ 3 135.0791 4.26
155.1175 C8H15N2O+ 3 155.1179 -2.21
156.1204 C7[13]CH15N2O+ 1 156.1218 -8.67
172.1112 C12H14N+ 3 172.1121 -5.24
180.101 C8H12N4O+ 4 180.1006 2.48
183.1122 C9H15N2O2+ 3 183.1128 -3.28
184.1154 C8[13]CH15N2O2+ 1 184.1167 -7.32
233.1319 C18H17+ 3 233.1325 -2.46
250.1592 C18H20N+ 5 250.159 0.57
251.162 C17[13]CH20N+ 1 251.1629 -3.78
310.1804 C17H26O5+ 4 310.1775 9.46
311.1809 C16[13]CH26O5+ 1 311.1814 -1.43
384.2322 C27H30NO+ 6 384.2322 0
429.254 C28H33N2O2+ 7 429.2537 0.91
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
117.0692 15460 6
120.0803 363796 141
121.0836 30748 11
129.0692 14528 5
131.0848 34616 13
132.0806 13924 5
135.0797 37772 14
155.1175 2572040 999
156.1204 270080 104
172.1112 19248 7
180.101 39908 15
183.1122 378532 147
184.1154 34092 13
233.1319 13732 5
250.1592 119308 46
251.162 23272 9
310.1804 67372 26
311.1809 18420 7
384.2322 23804 9
429.254 17832 6
//
