ACCESSION: MSBNK-Keio_Univ-KO009312
RECORD_TITLE: Verapamil; LC-ESI-IT; MS3; m/z: 455/303; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009311

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 455/303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0390000000-f41d80462c5d06c4f001
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  84.2 495.11 1
  89.0 360.47 1
  91.1 1209.59 1
  92.1 356.00 1
  93.1 815.86 1
  94.2 3862.12 4
  95.1 2551.00 3
  96.1 14572.73 16
  98.1 302.93 1
  102.1 620.55 1
  103.1 3006.96 3
  105.1 10162.04 11
  106.1 1609.98 2
  107.1 2836.99 3
  108.1 5638.54 6
  109.1 767.29 1
  110.1 13351.78 15
  115.1 1223.31 1
  117.0 930.53 1
  119.0 818.38 1
  120.1 58.79 1
  121.0 2812.15 3
  122.1 50821.67 57
  123.1 2408.81 3
  124.1 2461.94 3
  126.1 1685.63 2
  129.1 443.94 1
  131.0 5052.43 6
  132.1 62.04 1
  133.1 48.00 1
  135.1 1753.58 2
  136.1 19477.62 22
  137.1 6649.09 7
  138.1 1266.66 1
  139.1 7051.46 8
  141.1 102.21 1
  143.0 160.09 1
  144.0 1259.14 1
  145.1 2302.02 3
  146.1 2524.60 3
  147.1 1380.75 2
  149.1 983.80 1
  150.0 2433.40 3
  151.1 54246.15 61
  151.9 152.96 1
  154.9 132.63 1
  157.1 641.99 1
  159.1 799.53 1
  160.0 2813.85 3
  161.1 1732.80 2
  162.0 1811.43 2
  163.1 12997.15 15
  164.1 1025.42 1
  165.1 11396.35 13
  166.1 1032.63 1
  169.1 1363.44 2
  170.0 350.06 1
  171.2 774.70 1
  172.2 968.25 1
  173.1 1444.64 2
  174.1 1600.33 2
  175.1 12815.59 14
  176.1 6007.29 7
  177.1 78417.92 88
  178.1 229.01 1
  179.1 2014.76 2
  180.1 411.15 1
  181.1 488.52 1
  182.0 535.10 1
  183.1 1168.27 1
  184.1 312.89 1
  185.2 724.91 1
  186.0 2320.99 3
  187.1 6107.31 7
  188.1 4797.97 5
  189.1 2945.93 3
  190.1 5875.69 7
  191.1 5995.40 7
  192.1 1970.03 2
  193.1 840.41 1
  195.0 471.57 1
  196.1 2038.74 2
  197.1 3417.33 4
  198.1 450.44 1
  199.1 1486.09 2
  200.2 857.04 1
  201.1 5387.31 6
  202.1 4359.54 5
  203.1 12084.96 13
  204.1 7633.12 9
  205.2 6214.27 7
  210.2 195.67 1
  211.1 7564.17 8
  212.1 14911.52 17
  213.1 1900.04 2
  214.1 1309.29 1
  215.1 5968.07 7
  216.1 1568.81 2
  217.2 16465.76 18
  218.1 27723.40 31
  219.2 7131.29 8
  226.1 314.59 1
  227.1 183.63 1
  228.1 11313.52 13
  229.1 7006.04 8
  230.1 1784.43 2
  231.1 3028.62 3
  232.2 5538.38 6
  233.2 26161.71 29
  241.9 168.38 1
  243.2 76894.72 86
  244.2 1444.41 2
  245.1 12015.80 13
  246.2 1163.02 1
  258.2 1693.35 2
  259.3 434.23 1
  260.2 895061.46 999
  260.8 255.93 1
  262.1 124.50 1
  266.7 160.59 1
  269.7 81.17 1
  274.2 671.83 1
  276.3 612.06 1
  278.3 136.67 1
  288.2 210.26 1
  303.2 4080.04 5
  305.3 202.17 1
  390.0 259.09 1
  391.0 523.31 1
  392.2 268.68 1
//