MassBank Record: UF408101



 Verapamil; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF408101
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4081

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$EXACT_MASS: 454.2832 CH$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$LINK: CHEMSPIDER 2425
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 20.942 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 455.29 MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z20000000-42074ab645b7af0ef79f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0387 C6H5+ 1 77.0386 1.3 79.0543 C6H7+ 1 79.0542 1.44 84.081 C5H10N+ 1 84.0808 2.44 86.0966 C5H12N+ 1 86.0964 2.42 91.0543 C7H7+ 1 91.0542 0.63 94.0655 C6H8N+ 1 94.0651 3.59 95.0857 C7H11+ 1 95.0855 2.17 96.0809 C6H10N+ 1 96.0808 1.32 103.0544 C8H7+ 1 103.0542 1.42 104.0622 C8H8+ 1 104.0621 1.3 105.07 C8H9+ 1 105.0699 1.26 107.0494 C7H7O+ 1 107.0491 2.04 109.0646 C7H9O+ 1 109.0648 -2.04 118.0414 C8H6O+ 1 118.0413 0.62 119.0494 C8H7O+ 1 119.0491 1.8 120.0572 C8H8O+ 1 120.057 2.21 121.0651 C8H9O+ 1 121.0648 2.16 122.0729 C8H10O+ 1 122.0726 2.49 122.0966 C8H12N+ 1 122.0964 1.81 123.0805 C8H11O+ 1 123.0804 0.77 124.052 C7H8O2+ 1 124.0519 1.17 131.0491 C9H7O+ 1 131.0491 -0.41 132.057 C9H8O+ 1 132.057 -0.08 133.065 C9H9O+ 1 133.0648 1.84 133.0764 C8H9N2+ 1 133.076 3.2 134.0729 C9H10O+ 1 134.0726 1.8 135.0443 C8H7O2+ 1 135.0441 1.82 135.0807 C9H11O+ 1 135.0804 1.98 136.0521 C8H8O2+ 1 136.0519 1.78 137.0598 C8H9O2+ 1 137.0597 0.95 138.0679 C8H10O2+ 1 138.0675 2.34 139.0756 C8H11O2+ 1 139.0754 1.52 146.0727 C10H10O+ 1 146.0726 0.3 149.0602 C9H9O2+ 1 149.0597 3.33 150.0678 C9H10O2+ 1 150.0675 2.05 151.0751 C9H11O2+ 1 151.0754 -1.44 152.083 C9H12O2+ 1 152.0832 -0.87 164.0835 C10H12O2+ 1 164.0832 1.81 165.0913 C10H13O2+ 1 165.091 1.77 166.0946 C5H14N2O4+ 1 166.0948 -1.15 176.0708 C10H10NO2+ 1 176.0706 1.2 177.0914 C11H13O2+ 1 177.091 2.18 186.0922 C12H12NO+ 1 186.0913 4.5 187.0995 C12H13NO+ 1 187.0992 1.92 190.0868 C11H12NO2+ 1 190.0863 2.65 191.107 C12H15O2+ 1 191.1067 1.55 202.087 C12H12NO2+ 1 202.0863 3.72 203.0945 C12H13NO2+ 1 203.0941 2.26 218.1181 C13H16NO2+ 1 218.1176 2.71 233.1542 C15H21O2+ 1 233.1536 2.62 243.1387 C16H19O2+ 1 243.138 2.9 244.1335 C15H18NO2+ 1 244.1332 1.14 245.1418 C15H19NO2+ 1 245.141 3.12 260.1651 C16H22NO2+ 1 260.1645 2.22 261.1606 C15H21N2O2+ 1 261.1598 3.21 303.2075 C18H27N2O2+ 1 303.2067 2.65 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 77.0387 5486.4 2 79.0543 33210.8 12 84.081 16594.7 6 86.0966 8809.9 3 91.0543 15199.6 5 94.0655 6911.5 2 95.0857 8424.6 3 96.0809 24321.8 9 103.0544 37266 13 104.0622 4824 1 105.07 230149 86 107.0494 15329 5 109.0646 5423.3 2 118.0414 22724.6 8 119.0494 16544.9 6 120.0572 26435.3 9 121.0651 40426.6 15 122.0729 17502.5 6 122.0966 49751.3 18 123.0805 4650.3 1 124.052 9443.8 3 131.0491 4795.8 1 132.057 5493.1 2 133.065 193902.8 72 133.0764 17746.5 6 134.0729 129517.3 48 135.0443 59354 22 135.0807 123473.5 46 136.0521 22721 8 137.0598 23016.1 8 138.0679 20190.3 7 139.0756 18028.9 6 146.0727 3527.6 1 149.0602 15394.7 5 150.0678 1011813.4 378 151.0751 148765.8 55 152.083 26436.1 9 164.0835 14403.2 5 165.0913 2668917.2 999 166.0946 195426.2 73 176.0708 7286.4 2 177.0914 112070.1 41 186.0922 4722.3 1 187.0995 10636.4 3 190.0868 4437.2 1 191.107 19334.5 7 202.087 11604.1 4 203.0945 9472.9 3 218.1181 76059.6 28 233.1542 9933.1 3 243.1387 19040.9 7 244.1335 4172 1 245.1418 19949.7 7 260.1651 150177.5 56 261.1606 75908.6 28 303.2075 111251.9 41 //