ACCESSION: MSBNK-UFZ-WANA004025AF82PH
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 454.283157696
CH$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$LINK: CHEMSPIDER 2425
CH$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.741 min

MS$FOCUSED_ION: BASE_PEAK 278.1915
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9106437
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 3.11.2

PK$SPLASH: splash10-0zfr-1900000000-3ce83ce9c6accbaaa7f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.7
  77.0387 C6H5+ 1 77.0386 2.16
  78.0465 C6H6+ 1 78.0464 1.38
  79.0544 C6H7+ 1 79.0542 2.44
  81.07 C6H9+ 1 81.0699 1.76
  84.0811 C5H10N+ 1 84.0808 3.39
  86.0967 C5H12N+ 1 86.0964 3.31
  90.0467 C7H6+ 1 90.0464 3.5
  91.0545 C7H7+ 1 91.0542 3.03
  92.0623 C7H8+ 1 92.0621 2.33
  93.0702 C7H9+ 1 93.0699 3.36
  94.0416 C6H6O+ 1 94.0413 3.41
  95.0495 C6H7O+ 1 95.0491 4.25
  102.0468 C8H6+ 1 102.0464 3.89
  103.0546 C8H7+ 1 103.0542 3.18
  104.0624 C8H8+ 1 104.0621 3.37
  105.0451 C6H5N2+ 1 105.0447 3.32
  105.0702 C8H9+ 1 105.0699 3.26
  107.0495 C7H7O+ 1 107.0491 2.92
  108.0574 C7H8O+ 1 108.057 3.6
  109.0652 C7H9O+ 1 109.0648 3.35
  115.0543 C9H7+ 1 115.0542 0.92
  117.0704 C9H9+ 1 117.0699 4.3
  118.0417 C8H6O+ 1 118.0413 3.43
  119.0495 C8H7O+ 1 119.0491 3.33
  120.0574 C8H8O+ 1 120.057 3.37
  121.0651 C8H9O+ 1 121.0648 2.9
  122.073 C8H10O+ 1 122.0726 2.75
  122.0968 C8H12N+ 1 122.0964 2.76
  123.0444 C7H7O2+ 1 123.0441 3.17
  123.0806 C8H11O+ 1 123.0804 1.67
  124.0522 C7H8O2+ 1 124.0519 2.58
  131.0495 C9H7O+ 1 131.0491 3.01
  132.0574 C9H8O+ 1 132.057 3.34
  133.0653 C9H9O+ 1 133.0648 3.55
  134.0731 C9H10O+ 1 134.0726 3.3
  135.0445 C8H7O2+ 1 135.0441 3
  135.0808 C9H11O+ 1 135.0804 2.38
  136.0522 C8H8O2+ 1 136.0519 2.2
  137.0601 C8H9O2+ 1 137.0597 3.18
  138.068 C8H10O2+ 1 138.0675 3.04
  139.0756 C8H11O2+ 1 139.0754 1.59
  146.0603 C9H8NO+ 1 146.06 1.53
  146.0731 C10H10O+ 1 146.0726 3.6
  149.0602 C9H9O2+ 1 149.0597 3.58
  150.068 C9H10O2+ 1 150.0675 3.04
  151.0757 C9H11O2+ 1 151.0754 2.31
  152.0835 C9H12O2+ 1 152.0832 1.78
  158.2718 C8H34N2+ 1 158.2717 0.93
  159.0812 C11H11O+ 1 159.0804 4.46
  160.0759 C10H10NO+ 1 160.0757 1.31
  160.0886 C11H12O+ 1 160.0883 1.86
  162.0683 C10H10O2+ 1 162.0675 4.82
  164.0839 C10H12O2+ 1 164.0832 4.58
  165.0915 C10H13O2+ 1 165.091 3.08
  172.076 C11H10NO+ 1 172.0757 1.97
  174.0922 C11H12NO+ 1 174.0913 4.75
  176.0711 C10H10NO2+ 1 176.0706 2.85
  177.0917 C11H13O2+ 1 177.091 3.84
  187.0995 C12H13NO+ 1 187.0992 1.93
  188.0713 C11H10NO2+ 1 188.0706 3.59
  191.1074 C12H15O2+ 1 191.1067 3.93
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  58.0651 19135 146
  77.0387 10156.6 77
  78.0465 4338.5 33
  79.0544 63661.6 487
  81.07 1722 13
  84.0811 10168.3 77
  86.0967 2584.6 19
  90.0467 5418.1 41
  91.0545 31334.7 240
  92.0623 5995.8 45
  93.0702 8488.6 65
  94.0416 2207.2 16
  95.0495 4342.7 33
  102.0468 2817.5 21
  103.0546 58141 445
  104.0624 19753.5 151
  105.0451 14698.7 112
  105.0702 79642.5 610
  107.0495 54358.6 416
  108.0574 3015.8 23
  109.0652 4640.4 35
  115.0543 1954.6 14
  117.0704 1811.9 13
  118.0417 26761.9 204
  119.0495 33990.6 260
  120.0574 29224.8 223
  121.0651 67602.5 517
  122.073 16888.5 129
  122.0968 1401.6 10
  123.0444 3026.7 23
  123.0806 1545.2 11
  124.0522 4205.8 32
  131.0495 13726.7 105
  132.0574 3464.8 26
  133.0653 33027.6 252
  134.0731 88394.4 677
  135.0445 91208.3 698
  135.0808 9744.6 74
  136.0522 5458.4 41
  137.0601 9204.4 70
  138.068 7276.3 55
  139.0756 2053.5 15
  146.0603 1800.2 13
  146.0731 5881.9 45
  149.0602 17319.9 132
  150.068 130427.4 999
  151.0757 21328.4 163
  152.0835 2890.7 22
  158.2718 2105.6 16
  159.0812 1365.3 10
  160.0759 1353.9 10
  160.0886 2038.7 15
  162.0683 1351.3 10
  164.0839 1435.9 10
  165.0915 39331.3 301
  172.076 3337.2 25
  174.0922 2309.8 17
  176.0711 4416.9 33
  177.0917 4037.9 30
  187.0995 1841.1 14
  188.0713 2488.1 19
  191.1074 1888.1 14
//