ACCESSION: MSBNK-Eawag-EA067407
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0zg0-2900000000-101e077b890671063633
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.28
  66.0463 C5H6+ 1 66.0464 -1.24
  77.0387 C6H5+ 1 77.0386 0.95
  78.0464 C6H6+ 1 78.0464 -0.66
  79.0543 C6H7+ 1 79.0542 0.93
  84.0809 C5H10N+ 1 84.0808 1.95
  90.0464 C7H6+ 1 90.0464 0.2
  91.0543 C7H7+ 1 91.0542 0.81
  92.0623 C7H8+ 1 92.0621 2.26
  93.0699 C7H9+ 1 93.0699 -0.07
  95.0491 C6H7O+ 1 95.0491 -0.22
  102.0465 C8H6+ 1 102.0464 1.16
  103.0543 C8H7+ 1 103.0542 0.52
  104.0621 C8H8+ 1 104.0621 0.75
  105.0337 C7H5O+ 1 105.0335 2.37
  105.0444 C6H5N2+ 1 105.0447 -3.09
  105.0699 C8H9+ 1 105.0699 0.6
  107.0492 C7H7O+ 1 107.0491 0.64
  108.0575 C7H8O+ 1 108.057 4.57
  109.0647 C7H9O+ 1 109.0648 -0.56
  118.0415 C8H6O+ 1 118.0413 1.56
  119.0493 C8H7O+ 1 119.0491 1.25
  120.057 C8H8O+ 1 120.057 0.61
  121.0649 C8H9O+ 1 121.0648 0.98
  122.0728 C8H10O+ 1 122.0726 1.67
  124.0523 C7H8O2+ 1 124.0519 3.62
  131.0493 C9H7O+ 1 131.0491 1.13
  132.0571 C9H8O+ 1 132.057 0.63
  133.0649 C9H9O+ 1 133.0648 0.74
  134.0727 C9H10O+ 1 134.0726 0.92
  135.0442 C8H7O2+ 1 135.0441 0.77
  135.0809 C9H11O+ 1 135.0804 3.25
  136.0518 C8H8O2+ 1 136.0519 -0.67
  137.0594 C8H9O2+ 1 137.0597 -1.94
  138.068 C8H10O2+ 1 138.0675 3.61
  146.0729 C10H10O+ 1 146.0726 1.67
  149.0599 C9H9O2+ 1 149.0597 1.37
  150.0676 C9H10O2+ 1 150.0675 0.46
  151.0753 C9H11O2+ 1 151.0754 -0.64
  152.0833 C9H12O2+ 1 152.0832 0.78
  164.0837 C10H12O2+ 1 164.0832 2.98
  165.0912 C10H13O2+ 1 165.091 1.36
  174.0917 C11H12NO+ 1 174.0913 2.01
  176.0709 C10H10NO2+ 1 176.0706 1.68
  202.0871 C12H12NO2+ 1 202.0863 4.23
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  58.0652 64053.3 149
  66.0463 9157.5 21
  77.0387 85881.9 199
  78.0464 32069.3 74
  79.0543 319447.9 743
  84.0809 49926 116
  90.0464 31276 72
  91.0543 234532.3 546
  92.0623 36835.7 85
  93.0699 39526.9 92
  95.0491 19989.8 46
  102.0465 12007.8 27
  103.0543 254114.7 591
  104.0621 81210.7 189
  105.0337 29686.2 69
  105.0444 25337.6 58
  105.0699 242840.4 565
  107.0492 288859.1 672
  108.0575 11928.8 27
  109.0647 30042.2 69
  118.0415 98527.9 229
  119.0493 168097.3 391
  120.057 95509.4 222
  121.0649 286895.4 668
  122.0728 52550 122
  124.0523 12822 29
  131.0493 62075 144
  132.0571 11967.9 27
  133.0649 113705.5 264
  134.0727 334787.4 779
  135.0442 403607.8 939
  135.0809 30551.1 71
  136.0518 26615.8 61
  137.0594 37848 88
  138.068 32022.2 74
  146.0729 24477.1 56
  149.0599 78207.2 182
  150.0676 429026.8 999
  151.0753 77003.4 179
  152.0833 12688.8 29
  164.0837 13529.1 31
  165.0912 118343.1 275
  174.0917 14956 34
  176.0709 15580.1 36
  202.0871 14061.9 32
//