ACCESSION: MSBNK-UFZ-WANA004011C9CFPH
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-014i-0901000000-52eab470dee5b79fa3f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.71
86.0965 C5H12N+ 1 86.0964 1.08
96.0808 C6H10N+ 1 96.0808 0
105.07 C8H9+ 1 105.0699 1.24
122.0966 C8H12N+ 1 122.0964 1.76
133.065 C9H9O+ 1 133.0648 1.35
134.0728 C9H10O+ 1 134.0726 1.46
135.0807 C9H11O+ 1 135.0804 1.67
139.0758 C8H11O2+ 1 139.0754 2.87
150.0678 C9H10O2+ 1 150.0675 1.5
151.0711 C4H11N2O4+ 1 151.0713 -1.48
151.0755 C9H11O2+ 1 151.0754 1.18
158.2962 C10H38+ 1 158.2968 -4.04
164.0835 C10H12O2+ 1 164.0832 1.64
165.0912 C10H13O2+ 1 165.091 1.26
166.0944 C5H14N2O4+ 1 166.0948 -2.55
177.0913 C11H13O2+ 1 177.091 1.48
194.1177 C11H16NO2+ 1 194.1176 0.9
218.1179 C13H16NO2+ 1 218.1176 1.53
233.1538 C15H21O2+ 1 233.1536 0.68
243.1383 C16H19O2+ 1 243.138 1.61
245.1414 C15H19NO2+ 1 245.141 1.5
260.1649 C16H22NO2+ 1 260.1645 1.46
261.1602 C15H21N2O2+ 1 261.1598 1.65
264.1962 C16H26NO2+ 1 264.1958 1.46
303.2071 C18H27N2O2+ 1 303.2067 1.3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.065 18640.6 6
86.0965 5788.8 1
96.0808 5836.7 1
105.07 9195.1 3
122.0966 7754.2 2
133.065 10786.1 3
134.0728 3234.4 1
135.0807 8265.5 2
139.0758 3426.8 1
150.0678 165587.8 56
151.0711 10375.1 3
151.0755 28637.1 9
158.2962 3499.6 1
164.0835 3608.3 1
165.0912 2943113.2 999
166.0944 265778.8 90
177.0913 20575 6
194.1177 4273.4 1
218.1179 7628.3 2
233.1538 5921.3 2
243.1383 7303.6 2
245.1414 4635.6 1
260.1649 135242.2 45
261.1602 52181 17
264.1962 4368.1 1
303.2071 515027.9 174
//
