ACCESSION: MSBNK-Keio_Univ-KO009313
RECORD_TITLE: Verapamil; LC-ESI-IT; MS3; m/z: 455/260; [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 0.90/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 455/260
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0097-2980000000-80c36ebc69fab43b78f5
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  77.1 30.33 20
  78.2 1.67 1
  79.1 55.57 36
  80.1 72.08 47
  81.1 43.91 29
  82.1 16.25 11
  84.2 5.58 4
  91.1 26.33 17
  93.1 41.25 27
  94.1 129.48 85
  95.1 73.08 48
  96.1 607.86 398
  96.9 0.83 1
  98.2 11.25 7
  103.1 26.16 17
  105.1 142.15 93
  106.1 10.91 7
  107.1 51.00 33
  108.1 114.24 75
  109.2 7.25 5
  110.1 342.89 224
  116.0 2.17 1
  117.0 9.58 6
  119.1 0.92 1
  120.1 19.00 12
  121.1 46.41 30
  122.1 1097.48 718
  123.1 44.08 29
  125.1 4.25 3
  128.0 5.42 4
  131.1 70.90 46
  133.1 9.33 6
  135.0 13.83 9
  136.1 81.99 54
  137.1 108.41 71
  139.1 47.25 31
  141.0 17.33 11
  143.1 2.33 2
  144.1 36.91 24
  145.1 23.58 15
  146.1 40.91 27
  147.1 15.75 10
  147.9 7.42 5
  150.0 5.25 3
  151.1 352.98 231
  153.1 2.42 2
  153.9 6.25 4
  155.1 10.58 7
  157.1 7.91 5
  158.1 12.08 8
  159.1 33.33 22
  160.1 6.42 4
  161.2 14.00 9
  162.0 11.58 8
  163.1 184.57 121
  164.0 15.92 10
  165.1 39.32 26
  166.0 25.83 17
  167.1 11.59 8
  169.1 49.07 32
  170.1 19.58 13
  171.1 17.17 11
  172.1 20.66 14
  173.0 27.16 18
  174.1 67.82 44
  175.0 80.99 53
  176.1 164.30 107
  177.1 652.09 427
  178.0 4.00 3
  179.1 22.41 15
  180.1 6.50 4
  181.1 53.18 35
  183.9 9.00 6
  185.1 19.25 13
  186.0 19.75 13
  187.1 44.25 29
  188.1 57.25 37
  189.1 58.91 39
  190.1 78.07 51
  191.1 67.83 44
  192.1 20.84 14
  193.1 1.17 1
  196.1 18.84 12
  197.1 68.92 45
  198.4 17.42 11
  199.1 48.66 32
  200.0 12.17 8
  201.1 87.33 57
  202.1 85.58 56
  203.1 156.32 102
  204.1 64.66 42
  205.2 100.49 66
  209.0 2.33 2
  211.2 90.17 59
  212.2 273.54 179
  213.1 68.74 45
  214.1 39.33 26
  215.2 89.65 59
  216.1 30.83 20
  217.1 156.38 102
  218.1 208.64 136
  219.2 127.56 83
  226.1 1.92 1
  227.1 22.00 14
  228.1 256.97 168
  229.2 64.91 42
  230.1 63.41 41
  231.1 82.82 54
  232.2 152.91 100
  233.2 224.16 147
  242.2 1.25 1
  243.2 1527.29 999
  244.1 12.42 8
  245.1 247.97 162
  245.9 3.58 2
  258.2 0.83 1
  259.2 2.83 2
  260.2 156.23 102
  389.9 3.08 2
  391.0 17.08 11
  393.4 1.67 1
  444.7 18.83 12
//