ACCESSION: MSBNK-Eawag-EA067405
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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: splash10-0gb9-0900000000-e3ca24cf75d574df08a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.76
77.0384 C6H5+ 1 77.0386 -1.77
79.0542 C6H7+ 1 79.0542 -0.34
84.0806 C5H10N+ 1 84.0808 -1.61
86.0963 C5H12N+ 1 86.0964 -1.46
91.0544 C7H7+ 1 91.0542 2.23
95.0856 C7H11+ 1 95.0855 0.66
96.0807 C6H10N+ 1 96.0808 -0.79
103.0542 C8H7+ 1 103.0542 -0.26
104.0623 C8H8+ 1 104.0621 1.91
105.0699 C8H9+ 1 105.0699 0.51
107.0493 C7H7O+ 1 107.0491 1.2
118.0414 C8H6O+ 1 118.0413 0.54
119.0492 C8H7O+ 1 119.0491 0.58
120.057 C8H8O+ 1 120.057 0.11
121.0649 C8H9O+ 1 121.0648 0.9
122.0728 C8H10O+ 1 122.0726 1.26
122.0966 C8H12N+ 1 122.0964 1.43
124.0524 C7H8O2+ 1 124.0519 4.18
131.0488 C9H7O+ 1 131.0491 -2.99
133.0649 C9H9O+ 1 133.0648 0.67
134.0727 C9H10O+ 1 134.0726 0.55
135.0441 C8H7O2+ 1 135.0441 0.1
135.0805 C9H11O+ 1 135.0804 0.14
136.0516 C8H8O2+ 1 136.0519 -2.36
137.0601 C8H9O2+ 1 137.0597 3.17
138.0681 C8H10O2+ 1 138.0675 3.83
139.0751 C8H11O2+ 1 139.0754 -2.2
146.0723 C10H10O+ 1 146.0726 -2.1
149.0601 C9H9O2+ 1 149.0597 2.91
150.0676 C9H10O2+ 1 150.0675 0.33
151.0753 C9H11O2+ 1 151.0754 -0.3
152.0833 C9H12O2+ 1 152.0832 0.72
165.0911 C10H13O2+ 1 165.091 0.63
177.0909 C11H13O2+ 1 177.091 -0.6
179.1065 C11H15O2+ 1 179.1067 -0.93
187.099 C12H13NO+ 1 187.0992 -0.88
191.1068 C12H15O2+ 1 191.1067 0.81
194.1179 C11H16NO2+ 1 194.1176 1.72
202.0867 C12H12NO2+ 1 202.0863 2.1
203.0934 C12H13NO2+ 1 203.0941 -3.35
217.1101 C13H15NO2+ 1 217.1097 1.7
218.1176 C13H16NO2+ 1 218.1176 0.11
243.139 C16H19O2+ 1 243.138 4.17
260.1646 C16H22NO2+ 1 260.1645 0.48
261.1599 C15H21N2O2+ 1 261.1598 0.4
303.2072 C18H27N2O2+ 1 303.2067 1.73
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
58.0652 87533.8 38
77.0384 14816.9 6
79.0542 69311.1 30
84.0806 25642.3 11
86.0963 11660.9 5
91.0544 24697.9 10
95.0856 10982.3 4
96.0807 17854.5 7
103.0542 66886.5 29
104.0623 11828.7 5
105.0699 358362.8 157
107.0493 36126.6 15
118.0414 39130.3 17
119.0492 39524.7 17
120.057 52912.2 23
121.0649 78009.8 34
122.0728 29794.8 13
122.0966 40715.7 17
124.0524 17020.5 7
131.0488 13003.9 5
133.0649 247952.1 109
134.0727 221726.8 97
135.0441 124724 54
135.0805 144534.5 63
136.0516 32631.4 14
137.0601 24419.6 10
138.0681 34301.3 15
139.0751 23494.6 10
146.0723 11674.8 5
149.0601 24967.7 10
150.0676 1214994.3 535
151.0753 183799.9 80
152.0833 27998.7 12
165.0911 2267969.5 999
177.0909 121860.7 53
179.1065 8835.1 3
187.099 27350.3 12
191.1068 23726.2 10
194.1179 9341 4
202.0867 25983.3 11
203.0934 18045 7
217.1101 29772.9 13
218.1176 59150.5 26
243.139 12500.4 5
260.1646 78994 34
261.1599 45049.5 19
303.2072 39307.3 17
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