ACCESSION: MSBNK-UFZ-UF408101
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 55; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-42074ab645b7af0ef79f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.3
79.0543 C6H7+ 1 79.0542 1.44
84.081 C5H10N+ 1 84.0808 2.44
86.0966 C5H12N+ 1 86.0964 2.42
91.0543 C7H7+ 1 91.0542 0.63
94.0655 C6H8N+ 1 94.0651 3.59
95.0857 C7H11+ 1 95.0855 2.17
96.0809 C6H10N+ 1 96.0808 1.32
103.0544 C8H7+ 1 103.0542 1.42
104.0622 C8H8+ 1 104.0621 1.3
105.07 C8H9+ 1 105.0699 1.26
107.0494 C7H7O+ 1 107.0491 2.04
109.0646 C7H9O+ 1 109.0648 -2.04
118.0414 C8H6O+ 1 118.0413 0.62
119.0494 C8H7O+ 1 119.0491 1.8
120.0572 C8H8O+ 1 120.057 2.21
121.0651 C8H9O+ 1 121.0648 2.16
122.0729 C8H10O+ 1 122.0726 2.49
122.0966 C8H12N+ 1 122.0964 1.81
123.0805 C8H11O+ 1 123.0804 0.77
124.052 C7H8O2+ 1 124.0519 1.17
131.0491 C9H7O+ 1 131.0491 -0.41
132.057 C9H8O+ 1 132.057 -0.08
133.065 C9H9O+ 1 133.0648 1.84
133.0764 C8H9N2+ 1 133.076 3.2
134.0729 C9H10O+ 1 134.0726 1.8
135.0443 C8H7O2+ 1 135.0441 1.82
135.0807 C9H11O+ 1 135.0804 1.98
136.0521 C8H8O2+ 1 136.0519 1.78
137.0598 C8H9O2+ 1 137.0597 0.95
138.0679 C8H10O2+ 1 138.0675 2.34
139.0756 C8H11O2+ 1 139.0754 1.52
146.0727 C10H10O+ 1 146.0726 0.3
149.0602 C9H9O2+ 1 149.0597 3.33
150.0678 C9H10O2+ 1 150.0675 2.05
151.0751 C9H11O2+ 1 151.0754 -1.44
152.083 C9H12O2+ 1 152.0832 -0.87
164.0835 C10H12O2+ 1 164.0832 1.81
165.0913 C10H13O2+ 1 165.091 1.77
166.0946 C5H14N2O4+ 1 166.0948 -1.15
176.0708 C10H10NO2+ 1 176.0706 1.2
177.0914 C11H13O2+ 1 177.091 2.18
186.0922 C12H12NO+ 1 186.0913 4.5
187.0995 C12H13NO+ 1 187.0992 1.92
190.0868 C11H12NO2+ 1 190.0863 2.65
191.107 C12H15O2+ 1 191.1067 1.55
202.087 C12H12NO2+ 1 202.0863 3.72
203.0945 C12H13NO2+ 1 203.0941 2.26
218.1181 C13H16NO2+ 1 218.1176 2.71
233.1542 C15H21O2+ 1 233.1536 2.62
243.1387 C16H19O2+ 1 243.138 2.9
244.1335 C15H18NO2+ 1 244.1332 1.14
245.1418 C15H19NO2+ 1 245.141 3.12
260.1651 C16H22NO2+ 1 260.1645 2.22
261.1606 C15H21N2O2+ 1 261.1598 3.21
303.2075 C18H27N2O2+ 1 303.2067 2.65
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
77.0387 5486.4 2
79.0543 33210.8 12
84.081 16594.7 6
86.0966 8809.9 3
91.0543 15199.6 5
94.0655 6911.5 2
95.0857 8424.6 3
96.0809 24321.8 9
103.0544 37266 13
104.0622 4824 1
105.07 230149 86
107.0494 15329 5
109.0646 5423.3 2
118.0414 22724.6 8
119.0494 16544.9 6
120.0572 26435.3 9
121.0651 40426.6 15
122.0729 17502.5 6
122.0966 49751.3 18
123.0805 4650.3 1
124.052 9443.8 3
131.0491 4795.8 1
132.057 5493.1 2
133.065 193902.8 72
133.0764 17746.5 6
134.0729 129517.3 48
135.0443 59354 22
135.0807 123473.5 46
136.0521 22721 8
137.0598 23016.1 8
138.0679 20190.3 7
139.0756 18028.9 6
146.0727 3527.6 1
149.0602 15394.7 5
150.0678 1011813.4 378
151.0751 148765.8 55
152.083 26436.1 9
164.0835 14403.2 5
165.0913 2668917.2 999
166.0946 195426.2 73
176.0708 7286.4 2
177.0914 112070.1 41
186.0922 4722.3 1
187.0995 10636.4 3
190.0868 4437.2 1
191.107 19334.5 7
202.087 11604.1 4
203.0945 9472.9 3
218.1181 76059.6 28
233.1542 9933.1 3
243.1387 19040.9 7
244.1335 4172 1
245.1418 19949.7 7
260.1651 150177.5 56
261.1606 75908.6 28
303.2075 111251.9 41
//
