ACCESSION: MSBNK-Eawag-EA067412
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 2425
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0uxr-0900000000-ad3f25e02a7c8e66fb6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.59
  77.0386 C6H5+ 1 77.0386 0.43
  79.0543 C6H7+ 1 79.0542 0.8
  84.0808 C5H10N+ 1 84.0808 0.29
  86.0965 C5H12N+ 1 86.0964 0.86
  90.0464 C7H6+ 1 90.0464 0.09
  91.0543 C7H7+ 1 91.0542 0.7
  92.0621 C7H8+ 1 92.0621 0.96
  93.0699 C7H9+ 1 93.0699 0.47
  94.0653 C6H8N+ 1 94.0651 1.64
  95.0495 C6H7O+ 1 95.0491 4.09
  103.0543 C8H7+ 1 103.0542 0.81
  104.0621 C8H8+ 1 104.0621 0.66
  105.0699 C8H9+ 1 105.0699 0.6
  107.0492 C7H7O+ 1 107.0491 0.36
  108.057 C7H8O+ 1 108.057 0.5
  109.0648 C7H9O+ 1 109.0648 -0.01
  115.0543 C9H7+ 1 115.0542 0.99
  118.0413 C8H6O+ 1 118.0413 0.29
  119.0492 C8H7O+ 1 119.0491 0.66
  120.057 C8H8O+ 1 120.057 0.36
  121.0649 C8H9O+ 1 121.0648 0.48
  122.0727 C8H10O+ 1 122.0726 0.69
  122.0962 C8H12N+ 1 122.0964 -1.69
  123.0443 C7H7O2+ 1 123.0441 1.58
  124.0521 C7H8O2+ 1 124.0519 1.44
  131.0493 C9H7O+ 1 131.0491 0.98
  132.0572 C9H8O+ 1 132.057 1.39
  133.0649 C9H9O+ 1 133.0648 0.52
  133.076 C8H9N2+ 1 133.076 0.04
  134.0727 C9H10O+ 1 134.0726 0.55
  135.0442 C8H7O2+ 1 135.0441 0.7
  135.0805 C9H11O+ 1 135.0804 0.06
  136.0519 C8H8O2+ 1 136.0519 -0.01
  137.0597 C8H9O2+ 1 137.0597 0.1
  138.0676 C8H10O2+ 1 138.0675 0.43
  139.0756 C8H11O2+ 1 139.0754 1.97
  146.0727 C10H10O+ 1 146.0726 0.44
  149.0598 C9H9O2+ 1 149.0597 0.5
  150.0677 C9H10O2+ 1 150.0675 0.86
  151.0754 C9H11O2+ 1 151.0754 0.42
  152.0832 C9H12O2+ 1 152.0832 0.06
  159.0805 C11H11O+ 1 159.0804 0.12
  160.0881 C11H12O+ 1 160.0883 -1.1
  164.0832 C10H12O2+ 1 164.0832 0.42
  165.0911 C10H13O2+ 1 165.091 0.51
  172.0755 C11H10NO+ 1 172.0757 -0.99
  174.0917 C11H12NO+ 1 174.0913 2.3
  176.0708 C10H10NO2+ 1 176.0706 1.33
  177.0912 C11H13O2+ 1 177.091 1.15
  187.0994 C12H13NO+ 1 187.0992 1.04
  188.0705 C11H10NO2+ 1 188.0706 -0.4
  191.107 C12H15O2+ 1 191.1067 1.69
  202.0861 C12H12NO2+ 1 202.0863 -0.82
  203.0941 C12H13NO2+ 1 203.0941 0.15
  218.1174 C13H16NO2+ 1 218.1176 -0.62
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  58.0652 51922.6 86
  77.0386 22447.8 37
  79.0543 116065.5 192
  84.0808 18783.1 31
  86.0965 10004.3 16
  90.0464 7039.7 11
  91.0543 66128 109
  92.0621 10804.6 17
  93.0699 10174.3 16
  94.0653 5345 8
  95.0495 5420.4 8
  103.0543 126914.8 210
  104.0621 31460.5 52
  105.0699 255594.9 424
  107.0492 89222.8 148
  108.057 9610.8 15
  109.0648 16063 26
  115.0543 4185.2 6
  118.0413 68041.3 112
  119.0492 60428.9 100
  120.057 49390.2 81
  121.0649 141260.4 234
  122.0727 36740.8 60
  122.0962 6404.4 10
  123.0443 5757.7 9
  124.0521 8200.3 13
  131.0493 28202.6 46
  132.0572 13056.2 21
  133.0649 141378.3 234
  133.076 12883.1 21
  134.0727 252844.3 419
  135.0442 216130.7 358
  135.0805 55831.9 92
  136.0519 14839.3 24
  137.0597 28540.5 47
  138.0676 31712.8 52
  139.0756 5305.6 8
  146.0727 14551.5 24
  149.0598 33912.2 56
  150.0677 601890 999
  151.0754 90365.1 149
  152.0832 17015 28
  159.0805 8770.7 14
  160.0881 5040.2 8
  164.0832 9462.6 15
  165.0911 412006.8 683
  172.0755 5836.3 9
  174.0917 10605.2 17
  176.0708 12241 20
  177.0912 28396.4 47
  187.0994 14539.2 24
  188.0705 6036.9 10
  191.107 12288.5 20
  202.0861 15424.4 25
  203.0941 10557.2 17
  218.1174 10785.9 17
//