ACCESSION: MSBNK-Eawag-EQ01162804
RECORD_TITLE: Lercanidipine; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0gbc-4930000000-f4c8cfd41c8292e1a0e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0179 C4H3O+ 1 67.0178 1.55
70.065 C4H8N+ 1 70.0651 -1.31
84.0809 C5H10N+ 1 84.0808 1.05
85.0884 C5H11N+ 1 85.0886 -2.06
86.0964 C5H12N+ 1 86.0964 -0.84
91.0542 C7H7+ 1 91.0542 -0.51
98.0965 C6H12N+ 1 98.0964 0.98
100.112 C6H14N+ 1 100.1121 -0.99
115.0541 C9H7+ 1 115.0542 -1.3
117.0698 C9H9+ 1 117.0699 -0.72
152.0627 C12H8+ 1 152.0621 4.12
165.0693 C13H9+ 1 165.0699 -3.47
166.0775 C13H10+ 1 166.0777 -1.34
167.0854 C13H11+ 1 167.0855 -0.78
208.0763 C14H10NO+ 1 208.0757 2.82
209.0833 C14H11NO+ 1 209.0835 -0.91
211.0996 C14H13NO+ 1 211.0992 1.86
226.0859 C14H12NO2+ 1 226.0863 -1.42
236.0714 C15H10NO2+ 1 236.0706 3.45
254.0806 C15H12NO3+ 1 254.0812 -2.24
267.0894 C16H13NO3+ 1 267.089 1.44
268.0965 C16H14NO3+ 1 268.0968 -1.1
269.1045 C16H15NO3+ 1 269.1046 -0.68
280.2061 C20H26N+ 1 280.206 0.5
283.0722 C15H11N2O4+ 1 283.0713 3.21
298.0955 C16H14N2O4+ 1 298.0948 2.32
315.0977 C16H15N2O5+ 1 315.0975 0.62
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
67.0179 22992.3 29
70.065 40484 52
84.0809 7958.4 10
85.0884 13909 18
86.0964 82267.4 106
91.0542 569392.3 738
98.0965 24172.7 31
100.112 770303.6 999
115.0541 43225.6 56
117.0698 149549.6 193
152.0627 28831.4 37
165.0693 54399.9 70
166.0775 16607.1 21
167.0854 471622.9 611
208.0763 13173.7 17
209.0833 26981.5 34
211.0996 26883.7 34
226.0859 90217.8 117
236.0714 21187.1 27
254.0806 71305.9 92
267.0894 38780.9 50
268.0965 69216.2 89
269.1045 154206 199
280.2061 17361.5 22
283.0722 36780.4 47
298.0955 50278.7 65
315.0977 78934.5 102
//
