ACCESSION: MSBNK-UFZ-WANA0040155BE0PH
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Verapamil
CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H38N2O4
CH$EXACT_MASS: 454.283157696
CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC
CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
CH$LINK: CAS
52-53-9
CH$LINK: CHEBI
9948
CH$LINK: KEGG
C07188
CH$LINK: PUBCHEM
CID:2520
CH$LINK: INCHIKEY
SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2425
CH$LINK: COMPTOX
DTXSID9041152
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.741 min
MS$FOCUSED_ION: BASE_PEAK 278.1915
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7013928.5
MS$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$SPLASH: splash10-014i-0900000000-cfaba200b5fe7761de1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.48
79.0544 C6H7+ 1 79.0542 2.19
84.0809 C5H10N+ 1 84.0808 1.99
86.0967 C5H12N+ 1 86.0964 2.94
96.0811 C6H10N+ 1 96.0808 3.41
103.0546 C8H7+ 1 103.0542 3.8
105.0702 C8H9+ 1 105.0699 3.42
110.0967 C7H12N+ 1 110.0964 2.72
118.0418 C8H6O+ 1 118.0413 4.07
120.0574 C8H8O+ 1 120.057 3.68
121.0652 C8H9O+ 1 121.0648 3.34
122.0968 C8H12N+ 1 122.0964 2.69
123.081 C8H11O+ 1 123.0804 4.39
131.0497 C9H7O+ 1 131.0491 4.4
133.0652 C9H9O+ 1 133.0648 3.42
134.0731 C9H10O+ 1 134.0726 3.39
135.0445 C8H7O2+ 1 135.0441 3.32
135.0809 C9H11O+ 1 135.0804 3.36
136.0523 C8H8O2+ 1 136.0519 2.73
137.0603 C8H9O2+ 1 137.0597 4.48
137.096 C9H13O+ 1 137.0961 -0.59
138.068 C8H10O2+ 1 138.0675 3.34
139.0759 C8H11O2+ 1 139.0754 3.64
146.0732 C10H10O+ 1 146.0726 4.1
149.0603 C9H9O2+ 1 149.0597 3.87
150.068 C9H10O2+ 1 150.0675 3.33
151.0758 C9H11O2+ 1 151.0754 2.8
152.0838 C9H12O2+ 1 152.0832 3.87
164.0838 C10H12O2+ 1 164.0832 3.69
165.0915 C10H13O2+ 1 165.091 3.02
166.0949 C5H14N2O4+ 1 166.0948 0.3
177.0915 C11H13O2+ 1 177.091 2.85
179.1067 C11H15O2+ 1 179.1067 0.28
186.0917 C12H12NO+ 1 186.0913 2.1
191.1075 C12H15O2+ 1 191.1067 4.45
194.1181 C11H16NO2+ 1 194.1176 2.63
202.0869 C12H12NO2+ 1 202.0863 3.13
203.0946 C12H13NO2+ 1 203.0941 2.68
217.1107 C13H15NO2+ 1 217.1097 4.27
218.1183 C13H16NO2+ 1 218.1176 3.28
243.1389 C16H19O2+ 1 243.138 4
245.1417 C15H19NO2+ 1 245.141 2.68
260.1651 C16H22NO2+ 1 260.1645 2.28
261.1604 C15H21N2O2+ 1 261.1598 2.46
303.2078 C18H27N2O2+ 1 303.2067 3.61
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
58.0651 24865.2 42
79.0544 9972.7 17
84.0809 5111.9 8
86.0967 4907.4 8
96.0811 8301.6 14
103.0546 11549.1 19
105.0702 75141.4 128
110.0967 2063.3 3
118.0418 7172.7 12
120.0574 9409.4 16
121.0652 14143.5 24
122.0968 10536.7 18
123.081 1349.2 2
131.0497 2679.2 4
133.0652 53371.2 91
134.0731 39254.5 67
135.0445 15331.3 26
135.0809 27778.5 47
136.0523 4446 7
137.0603 5673.1 9
137.096 1854.2 3
138.068 5633.2 9
139.0759 5423 9
146.0732 1885.2 3
149.0603 4540.7 7
150.068 270247.3 462
151.0758 38569.3 66
152.0838 5477.4 9
164.0838 3797.5 6
165.0915 583114.2 999
166.0949 3407.7 5
177.0915 25540 43
179.1067 2001.5 3
186.0917 1933.7 3
191.1075 4997.9 8
194.1181 2035.4 3
202.0869 2480.6 4
203.0946 2621.6 4
217.1107 5095 8
218.1183 16747.1 28
243.1389 2977.8 5
245.1417 3677.8 6
260.1651 21259.5 36
261.1604 10613.4 18
303.2078 9674.3 16
//
