ACCESSION: MSBNK-Keio_Univ-KO009311
RECORD_TITLE: Verapamil; LC-ESI-IT; MS2; m/z: 455; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID V021

CH$NAME: Verapamil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₈N₂O₄
CH$EXACT_MASS: 454.28316
CH$SMILES: c(c2OC)(OC)ccc(c2)C(CCCN(C)CCc(c1)cc(OC)c(OC)c1)(C(C)C)C#N
CH$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: KEGG C07188
CH$LINK: NIKKAJI J4.132G
CH$LINK: PUBCHEM SID:9397
CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9041152

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0gb9-0914000000-0463345a8ab0de7aa99e
PK$ANNOTATION: m/z struct. num formula mass
  165.1 1 1 C10H13O2 165.09155
  260.2 1 1 C16H22NO2 260.16505
  303.3 1 1 C18H27N2O2 303.20725
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  125.2 4075.44 1
  128.1 5808.73 1
  129.1 1188.58 1
  131.1 85500.41 9
  132.0 3028.81 1
  133.1 356682.94 38
  134.1 89322.77 9
  135.1 739152.85 78
  136.1 16051.15 2
  137.1 31763.98 3
  139.1 8163.16 1
  144.1 6094.19 1
  146.1 5733.01 1
  147.1 940.83 1
  148.1 5216.19 1
  149.0 141373.37 15
  150.1 2646154.04 280
  151.1 140248.49 15
  151.9 7807.40 1
  153.0 6660.86 1
  153.9 6328.52 1
  156.0 2287.22 1
  157.0 2416.72 1
  158.0 2022.52 1
  159.1 15026.25 2
  160.0 569.61 1
  162.1 4036.88 1
  163.0 34265.37 4
  164.1 1177.59 1
  165.1 9457338.85 999
  165.9 15813.63 2
  169.1 8394.66 1
  170.1 9229.75 1
  171.1 8720.31 1
  172.1 17608.11 2
  173.1 4501.94 1
  174.1 3501.71 1
  175.1 17005.35 2
  176.1 34375.17 4
  177.1 172359.92 18
  178.0 2297.82 1
  179.0 12189.42 1
  181.1 13619.82 1
  182.0 23402.44 2
  183.1 1729.72 1
  184.0 4333.25 1
  185.1 11273.67 1
  186.1 21622.67 2
  187.1 15447.52 2
  188.2 15592.97 2
  189.2 8573.46 1
  190.0 15084.94 2
  191.1 10669.10 1
  192.1 6481.13 1
  195.2 9359.04 1
  196.1 8502.13 1
  197.0 32388.57 3
  198.1 9080.51 1
  199.1 15644.39 2
  201.0 28962.24 3
  202.1 26458.77 3
  203.1 33197.84 4
  204.3 10779.58 1
  205.1 3122.19 1
  205.9 1088.57 1
  210.3 3417.82 1
  211.1 23234.11 2
  212.1 50690.75 5
  213.1 19732.90 2
  214.1 6142.73 1
  215.1 14382.45 2
  216.1 7288.24 1
  217.1 56207.31 6
  218.2 72981.89 8
  219.0 9573.65 1
  220.2 1866.66 1
  228.1 7737.76 1
  229.2 10969.14 1
  230.1 10812.13 1
  231.2 12212.64 1
  232.1 4197.40 1
  233.2 98138.32 10
  234.1 12888.30 1
  237.1 7226.26 1
  243.2 165526.97 17
  244.3 1850.59 1
  245.2 37985.02 4
  247.2 9327.42 1
  258.1 4036.43 1
  260.2 1419036.44 150
  261.2 59162.43 6
  264.3 39401.09 4
  266.1 2910.87 1
  274.2 649.90 1
  283.0 650.55 1
  289.2 1016.23 1
  291.3 20878.91 2
  302.5 5688.40 1
  303.3 6678554.12 705
  304.0 2311.70 1
  317.0 4896.38 1
  386.2 101485.09 11
  390.7 1294.33 1
  391.4 4038.11 1
  392.2 4462.81 1
  397.2 1007.53 1
  413.2 7658.45 1
  428.3 5799.80 1
  455.2 61426.08 6
//