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MassBank Record: MSBNK-UFZ-WANA004013D9F1PH

Verapamil; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+

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

ACCESSION: MSBNK-UFZ-WANA004013D9F1PH
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 7013928.5
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$SPLASH: splash10-014i-0900000000-3756b97b313d7d1588a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.66
  79.0543 C6H7+ 1 79.0542 0.65
  84.0811 C5H10N+ 1 84.0808 3.36
  86.0966 C5H12N+ 1 86.0964 2.41
  96.081 C6H10N+ 1 96.0808 2.22
  103.0544 C8H7+ 1 103.0542 1.72
  105.0701 C8H9+ 1 105.0699 2.19
  110.0968 C7H12N+ 1 110.0964 3.55
  118.0414 C8H6O+ 1 118.0413 1.1
  120.0571 C8H8O+ 1 120.057 1.33
  121.0649 C8H9O+ 1 121.0648 0.63
  122.0967 C8H12N+ 1 122.0964 1.94
  123.0799 C8H11O+ 1 123.0804 -4.04
  133.0651 C9H9O+ 1 133.0648 2.16
  134.0729 C9H10O+ 1 134.0726 1.91
  135.0445 C8H7O2+ 1 135.0441 3.09
  135.0807 C9H11O+ 1 135.0804 2.23
  136.052 C8H8O2+ 1 136.0519 1.05
  137.0601 C8H9O2+ 1 137.0597 2.59
  137.0965 C9H13O+ 1 137.0961 2.75
  138.0676 C8H10O2+ 1 138.0675 0.58
  139.0758 C8H11O2+ 1 139.0754 2.87
  149.0597 C9H9O2+ 1 149.0597 -0.02
  150.0679 C9H10O2+ 1 150.0675 2.31
  151.0753 C9H11O2+ 1 151.0754 -0.23
  152.0832 C9H12O2+ 1 152.0832 -0.14
  164.0838 C10H12O2+ 1 164.0832 3.5
  165.0913 C10H13O2+ 1 165.091 2
  166.0945 C5H14N2O4+ 1 166.0948 -1.81
  175.076 C11H11O2+ 1 175.0754 3.4
  177.0913 C11H13O2+ 1 177.091 1.73
  178.0947 C6H14N2O4+ 1 178.0948 -0.61
  179.107 C11H15O2+ 1 179.1067 1.98
  186.0921 C12H12NO+ 1 186.0913 4.15
  191.1067 C12H15O2+ 1 191.1067 0.46
  194.1185 C11H16NO2+ 1 194.1176 4.75
  203.0938 C12H13NO2+ 1 203.0941 -1.31
  217.1102 C13H15NO2+ 1 217.1097 2.37
  218.1181 C13H16NO2+ 1 218.1176 2.51
  233.1545 C15H21O2+ 1 233.1536 4.02
  243.1381 C16H19O2+ 1 243.138 0.48
  245.1413 C15H19NO2+ 1 245.141 1.13
  260.1651 C16H22NO2+ 1 260.1645 2.28
  261.1605 C15H21N2O2+ 1 261.1598 2.93
  303.2074 C18H27N2O2+ 1 303.2067 2.3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  58.065 26373.9 23
  79.0543 2789 2
  84.0811 2738.1 2
  86.0966 4737.2 4
  96.081 7605.4 6
  103.0544 3762.5 3
  105.0701 33232 28
  110.0968 2935.4 2
  118.0414 2327.6 2
  120.0571 3947 3
  121.0649 3001 2
  122.0967 13407.3 11
  123.0799 1286.6 1
  133.0651 30576.1 26
  134.0729 17680.5 15
  135.0445 3966.9 3
  135.0807 21861.5 19
  136.052 3321.1 2
  137.0601 2870.6 2
  137.0965 2264.1 1
  138.0676 2966.5 2
  139.0758 7203.8 6
  149.0597 1790.8 1
  150.0679 223495.9 195
  151.0753 37377.3 32
  152.0832 4960.2 4
  164.0838 3299 2
  165.0913 1144890.9 999
  166.0945 65601 57
  175.076 1398.2 1
  177.0913 27649.5 24
  178.0947 2211.8 1
  179.107 2051.7 1
  186.0921 1503.4 1
  191.1067 2951.5 2
  194.1185 2290.4 1
  203.0938 1523.5 1
  217.1102 3560.1 3
  218.1181 17705.7 15
  233.1545 3504.2 3
  243.1381 6261.3 5
  245.1413 5510 4
  260.1651 73313.8 63
  261.1605 26233.4 22
  303.2074 83031.4 72
//

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