ACCESSION: MSBNK-Eawag-EQ01162805
RECORD_TITLE: Lercanidipine; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-014l-6930000000-c52f6005e4297225a4ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.49
67.0179 C4H3O+ 1 67.0178 0.19
70.065 C4H8N+ 1 70.0651 -1.09
71.0731 C4H9N+ 1 71.073 2.22
84.0807 C5H10N+ 1 84.0808 -0.4
85.0888 C5H11N+ 1 85.0886 2.25
86.0963 C5H12N+ 1 86.0964 -1.02
91.0542 C7H7+ 1 91.0542 -0.76
98.0966 C6H12N+ 1 98.0964 2.23
100.112 C6H14N+ 1 100.1121 -1.22
115.0542 C9H7+ 1 115.0542 -0.57
117.0698 C9H9+ 1 117.0699 -0.65
152.0619 C12H8+ 1 152.0621 -1.2
165.0696 C13H9+ 1 165.0699 -1.81
166.0777 C13H10+ 1 166.0777 -0.24
167.0855 C13H11+ 1 167.0855 -0.14
168.0808 C12H10N+ 1 168.0808 0.33
180.0805 C13H10N+ 1 180.0808 -1.37
181.0891 C13H11N+ 1 181.0886 3.02
182.0966 C13H12N+ 1 182.0964 0.81
196.0755 C13H10NO+ 1 196.0757 -0.95
208.0757 C14H10NO+ 1 208.0757 -0.18
209.0837 C14H11NO+ 1 209.0835 0.85
210.0922 C14H12NO+ 1 210.0913 4.04
211.0994 C14H13NO+ 1 211.0992 1.14
226.0865 C14H12NO2+ 1 226.0863 1.08
236.0712 C15H10NO2+ 1 236.0706 2.55
237.0783 C15H11NO2+ 1 237.0784 -0.35
254.0808 C15H12NO3+ 1 254.0812 -1.52
267.0887 C16H13NO3+ 1 267.089 -0.96
268.0969 C16H14NO3+ 1 268.0968 0.37
269.1046 C16H15NO3+ 1 269.1046 -0.34
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
65.0387 12001.1 16
67.0179 60030.5 84
70.065 59259.4 83
71.0731 21712.5 30
84.0807 12665.2 17
85.0888 8894.4 12
86.0963 58079.4 81
91.0542 707716.8 999
98.0966 22679.7 32
100.112 184312.4 260
115.0542 114594.4 161
117.0698 158568 223
152.0619 149531.2 211
165.0696 172876.8 244
166.0777 54623.5 77
167.0855 454737.8 641
168.0808 17177.3 24
180.0805 27953.1 39
181.0891 19723.1 27
182.0966 17411.4 24
196.0755 11830.5 16
208.0757 52611.9 74
209.0837 66352.6 93
210.0922 95247.6 134
211.0994 21287.9 30
226.0865 96715.7 136
236.0712 34223.4 48
237.0783 14085.2 19
254.0808 63179 89
267.0887 11954.2 16
268.0969 48374.2 68
269.1046 38957.7 54
//
