ACCESSION: MSBNK-Eawag-EA067413
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0zgr-2900000000-792b9009086561f6c398
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.07
  66.0465 C5H6+ 1 66.0464 1.04
  77.0386 C6H5+ 1 77.0386 0.17
  78.0464 C6H6+ 1 78.0464 0.62
  79.0543 C6H7+ 1 79.0542 0.67
  84.0808 C5H10N+ 1 84.0808 0.05
  86.0964 C5H12N+ 1 86.0964 0.16
  90.0464 C7H6+ 1 90.0464 0.54
  91.0543 C7H7+ 1 91.0542 0.7
  92.0621 C7H8+ 1 92.0621 0.31
  93.0699 C7H9+ 1 93.0699 0.36
  94.0651 C6H8N+ 1 94.0651 0.15
  95.0492 C6H7O+ 1 95.0491 0.93
  95.0855 C7H11+ 1 95.0855 0.03
  102.0464 C8H6+ 1 102.0464 0.47
  103.0543 C8H7+ 1 103.0542 0.61
  104.0621 C8H8+ 1 104.0621 0.56
  105.0336 C7H5O+ 1 105.0335 1.13
  105.0448 C6H5N2+ 1 105.0447 0.43
  105.0699 C8H9+ 1 105.0699 0.6
  107.0492 C7H7O+ 1 107.0491 0.46
  108.0571 C7H8O+ 1 108.057 0.96
  109.0648 C7H9O+ 1 109.0648 0.17
  115.0543 C9H7+ 1 115.0542 0.99
  118.0413 C8H6O+ 1 118.0413 0.2
  119.0492 C8H7O+ 1 119.0491 0.41
  120.057 C8H8O+ 1 120.057 0.36
  121.0649 C8H9O+ 1 121.0648 0.48
  122.0726 C8H10O+ 1 122.0726 0.28
  123.044 C7H7O2+ 1 123.0441 -0.13
  124.0519 C7H8O2+ 1 124.0519 0.4
  131.0492 C9H7O+ 1 131.0491 0.45
  132.0569 C9H8O+ 1 132.057 -0.73
  133.0648 C9H9O+ 1 133.0648 0.37
  133.0761 C8H9N2+ 1 133.076 0.72
  134.0727 C9H10O+ 1 134.0726 0.55
  135.0441 C8H7O2+ 1 135.0441 0.4
  135.0805 C9H11O+ 1 135.0804 0.58
  136.052 C8H8O2+ 1 136.0519 0.65
  137.0598 C8H9O2+ 1 137.0597 0.47
  138.0676 C8H10O2+ 1 138.0675 0.72
  139.0755 C8H11O2+ 1 139.0754 0.96
  146.0727 C10H10O+ 1 146.0726 0.5
  149.0598 C9H9O2+ 1 149.0597 0.3
  150.0676 C9H10O2+ 1 150.0675 0.39
  151.0754 C9H11O2+ 1 151.0754 0.36
  152.0832 C9H12O2+ 1 152.0832 -0.14
  159.0807 C11H11O+ 1 159.0804 1.88
  160.0885 C11H12O+ 1 160.0883 1.46
  165.0911 C10H13O2+ 1 165.091 0.63
  172.0758 C11H10NO+ 1 172.0757 0.87
  174.0914 C11H12NO+ 1 174.0913 0.23
  176.0707 C10H10NO2+ 1 176.0706 0.26
  177.091 C11H13O2+ 1 177.091 0.19
  187.0989 C12H13NO+ 1 187.0992 -1.42
  188.0706 C11H10NO2+ 1 188.0706 0.19
  202.0866 C12H12NO2+ 1 202.0863 1.61
  203.0935 C12H13NO2+ 1 203.0941 -2.81
  218.117 C13H16NO2+ 1 218.1176 -2.36
  303.2082 C18H27N2O2+ 1 303.2067 4.97
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  58.0651 21940.4 83
  66.0465 3922.3 15
  77.0386 51693.8 197
  78.0464 17676.3 67
  79.0543 167872.3 642
  84.0808 16988 64
  86.0964 4417.3 16
  90.0464 19073.2 72
  91.0543 126112.5 482
  92.0621 14560.1 55
  93.0699 20777.2 79
  94.0651 3684.3 14
  95.0492 15791.2 60
  95.0855 5246.6 20
  102.0464 6076.6 23
  103.0543 145041.2 554
  104.0621 46981.1 179
  105.0336 11365.6 43
  105.0448 14220 54
  105.0699 151776.3 580
  107.0492 164781.2 630
  108.0571 9592.5 36
  109.0648 15064.7 57
  115.0543 8712.2 33
  118.0413 57163.3 218
  119.0492 90448.5 345
  120.057 38448.5 147
  121.0649 178744.5 683
  122.0726 33402.8 127
  123.044 7432.2 28
  124.0519 8189 31
  131.0492 32626 124
  132.0569 7195.7 27
  133.0648 73346.7 280
  133.0761 4436.4 16
  134.0727 223678.8 855
  135.0441 261176.6 999
  135.0805 18688.9 71
  136.052 18741.6 71
  137.0598 21741 83
  138.0676 16807.3 64
  139.0755 2787.6 10
  146.0727 16008.1 61
  149.0598 39359.4 150
  150.0676 231156.5 884
  151.0754 45803.9 175
  152.0832 5270.8 20
  159.0807 4535.7 17
  160.0885 6411.6 24
  165.0911 64187.5 245
  172.0758 9087.8 34
  174.0914 6822 26
  176.0707 15100.6 57
  177.091 8494.1 32
  187.0989 3656.9 13
  188.0706 3434.1 13
  202.0866 6931.5 26
  203.0935 3332.1 12
  218.117 3673.1 14
  303.2082 3611.5 13
//