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MassBank Record: MSBNK-Athens_Univ-AU226006

Verapamil; LC-ESI-QTOF; MS2; CE: Ramp 24.7-37.1 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU226006
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; CE: Ramp 24.7-37.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2260

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$EXACT_MASS: 454.2831577
CH$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$LINK: CHEBI 77733
CH$LINK: KEGG C07188
CH$LINK: PUBCHEM CID:2520
CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2425
CH$LINK: COMPTOX DTXSID9041152

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.7-37.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.926 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 455.2909
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-066r-0903700000-5f08a312e8f168236e37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0648 C3H8N+ 1 58.0651 -5.65
  105.0703 C8H9+ 1 105.0699 3.6
  122.096 C8H12N+ 2 122.0964 -3.87
  133.0644 C9H9O+ 1 133.0648 -3.05
  134.072 C9H10O+ 1 134.0726 -4.4
  135.0432 C8H7O2+ 2 135.0441 -6.59
  135.0796 C9H11O+ 2 135.0804 -6.16
  150.0669 C9H10O2+ 2 150.0675 -3.96
  151.0729 C8[13]CH10O2+ 1 151.0714 9.62
  165.0906 C10H13O2+ 2 165.091 -2.73
  166.0936 C9[13]CH13O2+ 1 166.0949 -7.62
  167.0953 C8[13]C2H13O2+ 1 167.0983 -17.59
  177.0899 C11H13O2+ 2 177.091 -6.41
  218.1164 C13H16NO2+ 1 218.1176 -5.13
  260.1642 C16H22NO2+ 1 260.1645 -1.06
  261.1612 C15H21N2O2+ 2 261.1598 5.37
  303.2069 C18H27N2O2+ 2 303.2067 0.74
  304.21 C17[13]CH27N2O2+ 1 304.2106 -2.1
  305.2128 C16[13]C2H27N2O2+ 1 305.214 -3.92
  455.2909 C27H39N2O4+ 1 455.2904 0.99
  456.2941 C26[13]CH39N2O4+ 1 456.2943 -0.53
  457.2963 C25[13]C2H39N2O4+ 1 457.2977 -2.94
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0648 12732 12
  105.0703 17424 17
  122.096 5220 5
  133.0644 19084 19
  134.072 13852 13
  135.0432 10028 10
  135.0796 12076 12
  150.0669 134380 134
  151.0729 21444 21
  165.0906 995004 999
  166.0936 111436 111
  167.0953 7912 7
  177.0899 10936 10
  218.1164 6456 6
  260.1642 80796 81
  261.1612 37172 37
  303.2069 383292 384
  304.21 74740 75
  305.2128 5948 5
  455.2909 742136 745
  456.2941 292428 293
  457.2963 45680 45
//

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