ACCESSION: MSBNK-Eawag-EA067410
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-014i-0901000000-6fbdab598bcb6147a4bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.25
79.0543 C6H7+ 1 79.0542 0.67
86.0966 C5H12N+ 1 86.0964 1.91
95.0856 C7H11+ 1 95.0855 0.88
96.0809 C6H10N+ 1 96.0808 1.29
103.0542 C8H7+ 1 103.0542 -0.16
105.0699 C8H9+ 1 105.0699 0.41
121.0648 C8H9O+ 1 121.0648 -0.09
122.0965 C8H12N+ 1 122.0964 0.77
131.0491 C9H7O+ 1 131.0491 -0.54
133.065 C9H9O+ 1 133.0648 1.34
134.0728 C9H10O+ 1 134.0726 1.37
135.044 C8H7O2+ 1 135.0441 -0.49
135.0805 C9H11O+ 1 135.0804 0.06
136.0521 C8H8O2+ 1 136.0519 1.9
139.0755 C8H11O2+ 1 139.0754 0.82
149.0598 C9H9O2+ 1 149.0597 0.63
150.0676 C9H10O2+ 1 150.0675 0.79
151.0754 C9H11O2+ 1 151.0754 0.42
152.0831 C9H12O2+ 1 152.0832 -0.6
164.0837 C10H12O2+ 1 164.0832 2.86
165.0912 C10H13O2+ 1 165.091 1.24
177.0911 C11H13O2+ 1 177.091 0.53
194.1176 C11H16NO2+ 1 194.1176 0.44
217.1104 C13H15NO2+ 1 217.1097 2.9
218.1175 C13H16NO2+ 1 218.1176 -0.02
233.1547 C15H21O2+ 1 233.1536 4.73
243.138 C16H19O2+ 1 243.138 0.22
245.1417 C15H19NO2+ 1 245.141 2.69
260.1647 C16H22NO2+ 1 260.1645 0.63
261.16 C15H21N2O2+ 1 261.1598 0.86
303.2069 C18H27N2O2+ 1 303.2067 0.51
455.2899 C27H39N2O4+ 1 455.2904 -1.06
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
58.0651 37164.8 11
79.0543 7160.1 2
86.0966 12002.5 3
95.0856 5593.4 1
96.0809 8827.4 2
103.0542 6892.3 2
105.0699 41727.7 13
121.0648 6653.2 2
122.0965 26148.6 8
131.0491 7622.4 2
133.065 53578.3 16
134.0728 13691 4
135.044 15602.2 4
135.0805 38606.3 12
136.0521 7434.2 2
139.0755 13358.9 4
149.0598 6634.3 2
150.0676 449055.7 140
151.0754 59428.8 18
152.0831 6217.9 1
164.0837 8887.4 2
165.0912 3186458.2 999
177.0911 63420 19
194.1176 7482.6 2
217.1104 10119.2 3
218.1175 31302.4 9
233.1547 10897 3
243.138 18234.7 5
245.1417 10611.8 3
260.1647 249140 78
261.16 106670.3 33
303.2069 485158.5 152
455.2899 13114.4 4
//
