MassBank Record: UF408102



 Verapamil; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF408102
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 80; 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
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (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: splash10-0zgi-0900000000-20360f78435d5f482709 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.71 79.0543 C6H7+ 1 79.0542 0.38 84.0809 C5H10N+ 1 84.0808 1.26 86.0965 C5H12N+ 1 86.0964 0.65 91.0543 C7H7+ 1 91.0542 0.88 94.0653 C6H8N+ 1 94.0651 1.97 95.0854 C7H11+ 1 95.0855 -0.88 96.081 C6H10N+ 1 96.0808 2.35 103.0543 C8H7+ 1 103.0542 0.82 104.0621 C8H8+ 1 104.0621 0.93 105.0699 C8H9+ 1 105.0699 0.38 107.0492 C7H7O+ 1 107.0491 0.55 109.0648 C7H9O+ 1 109.0648 0.48 118.0415 C8H6O+ 1 118.0413 1.33 119.0492 C8H7O+ 1 119.0491 0.78 120.0571 C8H8O+ 1 120.057 1.06 121.0649 C8H9O+ 1 121.0648 1.15 122.0728 C8H10O+ 1 122.0726 1.11 122.0965 C8H12N+ 1 122.0964 0.94 123.0806 C8H11O+ 1 123.0804 0.89 124.052 C7H8O2+ 1 124.0519 1.3 131.0493 C9H7O+ 1 131.0491 1.22 132.0571 C9H8O+ 1 132.057 0.84 133.0649 C9H9O+ 1 133.0648 1.04 133.0762 C8H9N2+ 1 133.076 1.36 134.0728 C9H10O+ 1 134.0726 1 135.0441 C8H7O2+ 1 135.0441 0.69 135.0805 C9H11O+ 1 135.0804 0.74 136.0519 C8H8O2+ 1 136.0519 0.43 137.0599 C8H9O2+ 1 137.0597 1.62 138.0676 C8H10O2+ 1 138.0675 0.47 139.0754 C8H11O2+ 1 139.0754 -0.01 146.0729 C10H10O+ 1 146.0726 2.08 149.0599 C9H9O2+ 1 149.0597 1.28 150.0677 C9H10O2+ 1 150.0675 1.03 151.0754 C9H11O2+ 1 151.0754 -0.03 152.0831 C9H12O2+ 1 152.0832 -0.37 164.0833 C10H12O2+ 1 164.0832 0.79 165.0912 C10H13O2+ 1 165.091 1.22 166.094 C5H14N2O4+ 1 166.0948 -4.73 176.0709 C10H10NO2+ 1 176.0706 1.89 177.0915 C11H13O2+ 1 177.091 2.96 186.0922 C12H12NO+ 1 186.0913 4.58 187.0996 C12H13NO+ 1 187.0992 2.16 190.0855 C11H12NO2+ 1 190.0863 -3.94 191.1071 C12H15O2+ 1 191.1067 2.11 202.0863 C12H12NO2+ 1 202.0863 0.1 203.0944 C12H13NO2+ 1 203.0941 1.74 218.1182 C13H16NO2+ 1 218.1176 2.99 244.1334 C15H18NO2+ 1 244.1332 0.77 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 77.0386 44648.8 69 79.0543 174737.8 273 84.0809 26455.9 41 86.0965 7619.1 11 91.0543 89915.1 140 94.0653 7135.1 11 95.0854 6196.5 9 96.081 4393.3 6 103.0543 173160.4 270 104.0621 49506.5 77 105.0699 330541.8 517 107.0492 136980.1 214 109.0648 18207 28 118.0415 90515.1 141 119.0492 97868.3 153 120.0571 86142.3 134 121.0649 215099.7 336 122.0728 64391.8 100 122.0965 6150.6 9 123.0806 3217.8 5 124.052 16442.1 25 131.0493 44858.9 70 132.0571 15754.8 24 133.0649 156181.5 244 133.0762 15336.8 23 134.0728 329183.9 515 135.0441 306643.8 479 135.0805 58269.8 91 136.0519 23131.5 36 137.0599 33081 51 138.0676 26247.5 41 139.0754 9405.1 14 146.0729 24544.2 38 149.0599 54641.8 85 150.0677 638428.8 999 151.0754 93354.2 146 152.0831 23494.3 36 164.0833 7995.5 12 165.0912 306508.1 479 166.094 5540.6 8 176.0709 20132.5 31 177.0915 25772.4 40 186.0922 5890.4 9 187.0996 13479.7 21 190.0855 4867.3 7 191.1071 12209.2 19 202.0863 21324.7 33 203.0944 9930.1 15 218.1182 8603.3 13 244.1334 4406.3 6 //