ACCESSION: EA067410
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 674
CH$NAME: Verapamil
CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H38N2O4
CH$EXACT_MASS: 454.2832
CH$SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
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 56949-77-0
CH$LINK: HMDB HMDB01850
CH$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 455.292
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0651 1 C3H8N+ 58.0651 0.25
  79.0543 1 C6H7+ 79.0542 0.67
  86.0966 1 C5H12N+ 86.0964 1.91
  95.0856 1 C7H11+ 95.0855 0.88
  96.0809 1 C6H10N+ 96.0808 1.29
  103.0542 1 C8H7+ 103.0542 -0.16
  105.0699 1 C8H9+ 105.0699 0.41
  121.0648 1 C8H9O+ 121.0648 -0.09
  122.0965 1 C8H12N+ 122.0964 0.77
  131.0491 1 C9H7O+ 131.0491 -0.54
  133.065 1 C9H9O+ 133.0648 1.34
  134.0728 1 C9H10O+ 134.0726 1.37
  135.044 1 C8H7O2+ 135.0441 -0.49
  135.0805 1 C9H11O+ 135.0804 0.06
  136.0521 1 C8H8O2+ 136.0519 1.9
  139.0755 1 C8H11O2+ 139.0754 0.82
  149.0598 1 C9H9O2+ 149.0597 0.63
  150.0676 1 C9H10O2+ 150.0675 0.79
  151.0754 1 C9H11O2+ 151.0754 0.42
  152.0831 1 C9H12O2+ 152.0832 -0.6
  164.0837 1 C10H12O2+ 164.0832 2.86
  165.0912 1 C10H13O2+ 165.091 1.24
  177.0911 1 C11H13O2+ 177.091 0.53
  194.1176 1 C11H16NO2+ 194.1176 0.44
  217.1104 1 C13H15NO2+ 217.1097 2.9
  218.1175 1 C13H16NO2+ 218.1176 -0.02
  233.1547 1 C15H21O2+ 233.1536 4.73
  243.138 1 C16H19O2+ 243.138 0.22
  245.1417 1 C15H19NO2+ 245.141 2.69
  260.1647 1 C16H22NO2+ 260.1645 0.63
  261.16 1 C15H21N2O2+ 261.1598 0.86
  303.2069 1 C18H27N2O2+ 303.2067 0.51
  455.2899 1 C27H39N2O4+ 455.2904 -1.06
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  58.0651 37164.8 11
  79.0543 7160.1 2
  86.0966 12002.5 3
  95.0856 5593.4 1
  96.0809 8827.4 2
  103.0542 6892.3 2
  105.0699 41727.7 13
  121.0648 6653.2 2
  122.0965 26148.6 8
  131.0491 7622.4 2
  133.065 53578.3 16
  134.0728 13691 4
  135.044 15602.2 4
  135.0805 38606.3 12
  136.0521 7434.2 2
  139.0755 13358.9 4
  149.0598 6634.3 2
  150.0676 449055.7 140
  151.0754 59428.8 18
  152.0831 6217.9 1
  164.0837 8887.4 2
  165.0912 3186458.2 999
  177.0911 63420 19
  194.1176 7482.6 2
  217.1104 10119.2 3
  218.1175 31302.4 9
  233.1547 10897 3
  243.138 18234.7 5
  245.1417 10611.8 3
  260.1647 249140 78
  261.16 106670.3 33
  303.2069 485158.5 152
  455.2899 13114.4 4
