ACCESSION: MSBNK-Eawag-EQ01162806
RECORD_TITLE: Lercanidipine; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-014l-6920000000-66fedce904c9fb38fef6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.32
67.0177 C4H3O+ 1 67.0178 -1.52
70.0651 C4H8N+ 1 70.0651 -0.33
71.0731 C4H9N+ 1 71.073 2.33
84.0808 C5H10N+ 1 84.0808 0.42
86.0964 C5H12N+ 1 86.0964 -0.22
91.0542 C7H7+ 1 91.0542 -0.43
98.0967 C6H12N+ 1 98.0964 2.46
100.112 C6H14N+ 1 100.1121 -1.22
115.0541 C9H7+ 1 115.0542 -0.7
117.0697 C9H9+ 1 117.0699 -1.43
128.0619 C10H8+ 1 128.0621 -1.37
141.0699 C11H9+ 1 141.0699 -0.09
152.062 C12H8+ 1 152.0621 -0.39
165.0697 C13H9+ 1 165.0699 -0.98
166.0782 C13H10+ 1 166.0777 2.89
167.0857 C13H11+ 1 167.0855 1.14
168.0803 C12H10N+ 1 168.0808 -2.76
169.0652 C12H9O+ 1 169.0648 2.26
180.0807 C13H10N+ 1 180.0808 -0.52
181.0886 C13H11N+ 1 181.0886 -0.19
182.0966 C13H12N+ 1 182.0964 0.98
196.0757 C13H10NO+ 1 196.0757 -0.02
208.0752 C14H10NO+ 1 208.0757 -2.46
209.0835 C14H11NO+ 1 209.0835 0.04
210.091 C14H12NO+ 1 210.0913 -1.4
225.079 C14H11NO2+ 1 225.0784 2.7
226.0869 C14H12NO2+ 1 226.0863 2.9
236.0713 C15H10NO2+ 1 236.0706 2.74
240.1022 C15H14NO2+ 1 240.1019 1.16
254.0811 C15H12NO3+ 1 254.0812 -0.32
268.0976 C16H14NO3+ 1 268.0968 2.88
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
65.0384 42335.6 54
67.0177 84693.1 108
70.0651 81568.2 104
71.0731 19472.3 24
84.0808 17124.9 21
86.0964 36477.1 46
91.0542 781179.6 999
98.0967 19493.1 24
100.112 42519.2 54
115.0541 181086.7 231
117.0697 76324.2 97
128.0619 15190.6 19
141.0699 22944.8 29
152.062 329207 421
165.0697 301368.9 385
166.0782 87642 112
167.0857 232098.5 296
168.0803 31549.3 40
169.0652 11755.8 15
180.0807 62059.4 79
181.0886 30755.3 39
182.0966 26412.8 33
196.0757 19151.5 24
208.0752 87197.5 111
209.0835 53887.1 68
210.091 74283.2 94
225.079 12568.6 16
226.0869 76541.6 97
236.0713 30149.6 38
240.1022 19787.5 25
254.0811 17475.6 22
268.0976 18166.4 23
//
