ACCESSION: MSBNK-Eawag-EQ01162809
RECORD_TITLE: Lercanidipine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11628
CH$NAME: Lercanidipine
CH$NAME: 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C36H41N3O6
CH$EXACT_MASS: 611.299536032
CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
CH$IUPAC: InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3
CH$LINK: CHEBI
135930
CH$LINK: PUBCHEM
CID:65866
CH$LINK: INCHIKEY
ZDXUKAKRHYTAKV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59276
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-646
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.139 min
MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 612.3068
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-014i-4900000000-25e016edd8c26a75f7b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.91
67.0178 C4H3O+ 1 67.0178 -0.15
70.0652 C4H8N+ 1 70.0651 0.98
77.0388 C6H5+ 1 77.0386 2.67
78.0466 C6H6+ 1 78.0464 3.18
89.0386 C7H5+ 1 89.0386 0.7
91.0542 C7H7+ 1 91.0542 -0.76
95.0491 C6H7O+ 1 95.0491 -0.25
102.0464 C8H6+ 1 102.0464 -0.25
105.0448 C6H5N2+ 1 105.0447 0.49
115.0542 C9H7+ 1 115.0542 -0.37
126.0465 C10H6+ 1 126.0464 0.91
127.0544 C10H7+ 1 127.0542 1.72
128.062 C10H8+ 1 128.0621 -0.18
139.0541 C11H7+ 1 139.0542 -0.58
140.049 C10H6N+ 1 140.0495 -3.25
141.0702 C11H9+ 1 141.0699 2.18
145.0655 C10H9O+ 1 145.0648 4.59
150.0463 C12H6+ 1 150.0464 -0.84
151.0543 C12H7+ 1 151.0542 0.7
152.062 C12H8+ 1 152.0621 -0.39
154.0657 C11H8N+ 1 154.0651 3.81
155.0608 C10H7N2+ 1 155.0604 2.44
163.0542 C13H7+ 1 163.0542 -0.05
164.0625 C13H8+ 1 164.0621 3.01
165.0698 C13H9+ 1 165.0699 -0.52
166.0655 C12H8N+ 1 166.0651 2.45
167.0729 C12H9N+ 1 167.073 -0.03
169.0645 C12H9O+ 1 169.0648 -1.53
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0385 245762.8 897
67.0178 64518.1 235
70.0652 28940.5 105
77.0388 28297.2 103
78.0466 30172.2 110
89.0386 71346.8 260
91.0542 211931.1 773
95.0491 25423.6 92
102.0464 59092.5 215
105.0448 14839 54
115.0542 273682 999
126.0465 49354.8 180
127.0544 21500.1 78
128.062 81906.3 298
139.0541 128408.5 468
140.049 16333.3 59
141.0702 8850.8 32
145.0655 11638.3 42
150.0463 25550.6 93
151.0543 37447.1 136
152.062 244577.7 892
154.0657 17550.2 64
155.0608 18253.6 66
163.0542 60730.5 221
164.0625 62511.9 228
165.0698 271010.9 989
166.0655 15556.3 56
167.0729 13546.1 49
169.0645 58684.2 214
//
