ACCESSION: MSBNK-Eawag-EA067404
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-014i-0901000000-70d820628d2613557239
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.25
86.0966 C5H12N+ 1 86.0964 2.14
105.0698 C8H9+ 1 105.0699 -0.73
122.0967 C8H12N+ 1 122.0964 2.25
133.065 C9H9O+ 1 133.0648 1.49
134.0729 C9H10O+ 1 134.0726 2.26
135.0438 C8H7O2+ 1 135.0441 -2.04
135.0806 C9H11O+ 1 135.0804 0.88
136.0513 C8H8O2+ 1 136.0519 -4.34
139.075 C8H11O2+ 1 139.0754 -2.42
150.0676 C9H10O2+ 1 150.0675 0.53
151.0754 C9H11O2+ 1 151.0754 0.36
165.0913 C10H13O2+ 1 165.091 1.66
177.091 C11H13O2+ 1 177.091 -0.2
218.1179 C13H16NO2+ 1 218.1176 1.63
243.1383 C16H19O2+ 1 243.138 1.33
245.1415 C15H19NO2+ 1 245.141 2.08
260.1646 C16H22NO2+ 1 260.1645 0.56
261.1599 C15H21N2O2+ 1 261.1598 0.63
303.2068 C18H27N2O2+ 1 303.2067 0.35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.0651 55556.6 11
86.0966 16085.8 3
105.0698 67073.8 14
122.0967 44031.9 9
133.065 58803.9 12
134.0729 43305.4 9
135.0438 33032.6 7
135.0806 52270.1 11
136.0513 13286.4 2
139.075 13201 2
150.0676 617382.1 132
151.0754 97912.5 21
165.0913 4637995 999
177.091 87068.7 18
218.1179 48768 10
243.1383 30389.3 6
245.1415 24425.6 5
260.1646 361435.8 77
261.1599 135340 29
303.2068 700443.4 150
//
