ACCESSION: MSBNK-Eawag-EQ01162808
RECORD_TITLE: Lercanidipine; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-014i-4900000000-b4d05fcbb0d75df3836f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.68
67.0178 C4H3O+ 1 67.0178 -0.61
70.0651 C4H8N+ 1 70.0651 -0.87
71.0729 C4H9N+ 1 71.073 -0.36
77.0386 C6H5+ 1 77.0386 -0.3
78.0463 C6H6+ 1 78.0464 -1.8
89.0385 C7H5+ 1 89.0386 -0.59
91.0542 C7H7+ 1 91.0542 -0.26
95.0491 C6H7O+ 1 95.0491 -0.33
102.0467 C8H6+ 1 102.0464 3.26
105.0448 C6H5N2+ 1 105.0447 1
115.0542 C9H7+ 1 115.0542 -0.37
126.0465 C10H6+ 1 126.0464 0.61
127.054 C10H7+ 1 127.0542 -1.53
128.062 C10H8+ 1 128.0621 -0.06
139.0542 C11H7+ 1 139.0542 -0.14
140.0499 C10H6N+ 1 140.0495 2.85
140.0619 C11H8+ 1 140.0621 -0.99
141.07 C11H9+ 1 141.0699 0.67
145.0645 C10H9O+ 1 145.0648 -1.83
150.0466 C12H6+ 1 150.0464 1.2
151.0542 C12H7+ 1 151.0542 -0.01
152.062 C12H8+ 1 152.0621 -0.09
153.07 C12H9+ 1 153.0699 0.72
154.0656 C11H8N+ 1 154.0651 3.02
155.0608 C10H7N2+ 1 155.0604 2.93
163.0542 C13H7+ 1 163.0542 0.13
164.0626 C13H8+ 1 164.0621 3.2
165.0699 C13H9+ 1 165.0699 -0.15
166.0649 C12H8N+ 1 166.0651 -1.6
167.0731 C12H9N+ 1 167.073 1.15
169.065 C12H9O+ 1 169.0648 1.27
180.0814 C13H10N+ 1 180.0808 3.46
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0385 246518.9 579
67.0178 94092.5 221
70.0651 59794.8 140
71.0729 19699.5 46
77.0386 21717.9 51
78.0463 16251.8 38
89.0385 32980.5 77
91.0542 417216.4 980
95.0491 14313.4 33
102.0467 18499.5 43
105.0448 8305 19
115.0542 296177.3 695
126.0465 29261.8 68
127.054 36994.3 86
128.062 85806 201
139.0542 114761.6 269
140.0499 27620.6 64
140.0619 10036.1 23
141.07 31458.2 73
145.0645 8675.4 20
150.0466 18320 43
151.0542 38253.8 89
152.062 406141.4 953
153.07 20213.3 47
154.0656 19806.9 46
155.0608 11382.1 26
163.0542 26694.2 62
164.0626 42243.9 99
165.0699 425300.3 999
166.0649 16889.6 39
167.0731 37802 88
169.065 34439.8 80
180.0814 27128.6 63
//
