ACCESSION: MSBNK-UFZ-UF408103
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4081
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$EXACT_MASS: 454.2832
CH$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.942 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 455.29
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0uxr-0819000000-7f68ebd6e344adf12101
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0495 C9H7O+ 1 131.0491 2.38
133.0651 C9H9O+ 1 133.0648 2.64
134.0731 C9H10O+ 1 134.0726 3.28
135.0443 C8H7O2+ 1 135.0441 2.16
135.0804 C9H11O+ 1 135.0804 -0.16
149.0602 C9H9O2+ 1 149.0597 3.02
150.0678 C9H10O2+ 1 150.0675 1.84
151.0756 C9H11O2+ 1 151.0754 1.49
165.0914 C10H13O2+ 1 165.091 2.14
177.0913 C11H13O2+ 1 177.091 1.84
218.1176 C13H16NO2+ 1 218.1176 0.4
233.154 C15H21O2+ 1 233.1536 1.9
243.1389 C16H19O2+ 1 243.138 3.84
260.1651 C16H22NO2+ 1 260.1645 2.22
261.1606 C15H21N2O2+ 1 261.1598 3.09
264.197 C16H26NO2+ 1 264.1958 4.47
291.2076 C17H27N2O2+ 1 291.2067 2.94
303.2074 C18H27N2O2+ 1 303.2067 2.45
386.2336 C23H32NO4+ 2 386.2326 2.52
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
131.0495 3376.3 2
133.0651 13318.7 9
134.0731 5789.4 4
135.0443 35852.3 24
135.0804 5971.3 4
149.0602 9133.3 6
150.0678 179026 123
151.0756 6281.7 4
165.0914 1180034.8 816
177.0913 7703.6 5
218.1176 3931.2 2
233.154 8639.1 5
243.1389 16428.5 11
260.1651 185969.4 128
261.1606 11875.2 8
264.197 7189.2 4
291.2076 10455.1 7
303.2074 1443089.1 999
386.2336 26687.2 18
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