ACCESSION: MSBNK-Eawag-EQ01162807
RECORD_TITLE: Lercanidipine; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-014l-5900000000-ff4e295f6668a8f3af4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.38
67.0178 C4H3O+ 1 67.0178 -1.18
70.0651 C4H8N+ 1 70.0651 -0.76
71.0729 C4H9N+ 1 71.073 -1.11
84.0811 C5H10N+ 1 84.0808 3.86
91.0542 C7H7+ 1 91.0542 -0.43
115.0542 C9H7+ 1 115.0542 -0.5
117.0699 C9H9+ 1 117.0699 0.59
127.0544 C10H7+ 1 127.0542 1.42
128.0615 C10H8+ 1 128.0621 -4.35
139.054 C11H7+ 1 139.0542 -1.68
140.0501 C10H6N+ 1 140.0495 4.26
140.0623 C11H8+ 1 140.0621 1.52
141.07 C11H9+ 1 141.0699 0.56
151.0543 C12H7+ 1 151.0542 0.5
152.062 C12H8+ 1 152.0621 -0.59
153.0698 C12H9+ 1 153.0699 -0.68
164.0621 C13H8+ 1 164.0621 0.04
165.0698 C13H9+ 1 165.0699 -0.61
168.0808 C12H10N+ 1 168.0808 0.06
169.0649 C12H9O+ 1 169.0648 0.64
180.0806 C13H10N+ 1 180.0808 -1.03
181.0886 C13H11N+ 1 181.0886 -0.1
208.076 C14H10NO+ 1 208.0757 1.28
209.0838 C14H11NO+ 1 209.0835 1.14
210.0916 C14H12NO+ 1 210.0913 1.43
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0385 147063 218
67.0178 123257.9 183
70.0651 72281.4 107
71.0729 20791.9 30
84.0811 10702.4 15
91.0542 671653.1 999
115.0542 251738.1 374
117.0699 17863.5 26
127.0544 8431.5 12
128.0615 70278.5 104
139.054 51192.4 76
140.0501 12661.9 18
140.0623 10836.3 16
141.07 74209.6 110
151.0543 19217.1 28
152.062 489880.3 728
153.0698 35132.9 52
164.0621 7442.5 11
165.0698 476640.9 708
168.0808 25922.5 38
169.0649 24984.9 37
180.0806 81714.2 121
181.0886 20742.4 30
208.076 21775.9 32
209.0838 15034.8 22
210.0916 11577.6 17
//
