ACCESSION: MSBNK-Keio_Univ-KO009047
RECORD_TITLE: Methysergide; LC-ESI-IT; MS2; m/z: 354; [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 M156

CH$NAME: Methysergide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₇N₃O₂
CH$EXACT_MASS: 353.21033
CH$SMILES: CCC(CO)NC(=O)C(C4)C=C(C(N(C)4)1)c(c3)c(c(cc3)2)c(cn(C)2)C1
CH$IUPAC: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
CH$LINK: CAS 361-37-5
CH$LINK: KEGG C07199
CH$LINK: PUBCHEM 9408
CH$LINK: INCHIKEY KPJZHOPZRAFDTN-ZRGWGRIASA-N
CH$LINK: COMPTOX DTXSID2023307

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 1.00

MS$FOCUSED_ION: PRECURSOR_M/Z 354
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-01p9-0094000000-ec1e227698cd61a5f491
PK$ANNOTATION: m/z struct. num formula mass
  211.1 0 1 C14H15N2 211.12352
  222.1 1 1 C15H12NO 222.09189
  237.2 1 1 C16H17N2 237.13917
  265.2 1 1 C17H17N2O 265.13409
  283.2 1 1 C17H19N2O2 283.14465
  293.2 1 1 C19H21N2O 293.16539
  311.2 0 1 C19H23N2O2 311.17595
  323.2 1 1 C20H23N2O2 323.17595
  336.3 0 1 C21H26N3O 336.20759
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  100.1 2.16 1
  114.1 129.37 1
  115.1 48.33 1
  117.1 19.78 1
  121.4 14.61 1
  126.1 6578.21 37
  127.1 92.49 1
  135.0 67.84 1
  144.1 722.65 4
  150.1 117.92 1
  153.1 44.91 1
  155.1 43.39 1
  155.9 10.13 1
  158.1 8.48 1
  159.0 17.81 1
  163.2 25.74 1
  165.1 112.26 1
  166.1 2.26 1
  167.1 442.76 3
  168.0 466.95 3
  169.1 186.28 1
  170.1 298.36 2
  173.1 67.39 1
  178.0 71.30 1
  179.1 48.46 1
  180.1 238.99 1
  181.2 954.76 5
  182.2 1748.72 10
  183.1 254.61 1
  184.0 13.26 1
  189.0 20.29 1
  191.1 477.50 3
  193.0 61.33 1
  194.1 3955.46 23
  196.1 8684.33 49
  197.2 28.07 1
  198.0 176.34 1
  199.3 2.42 1
  204.1 6.16 1
  205.1 993.67 6
  206.1 9259.41 53
  207.1 2336.10 13
  208.1 3659.13 21
  209.0 198.09 1
  210.2 633.91 4
  211.1 123901.97 705
  211.9 140.43 1
  213.2 111.04 1
  214.3 46.81 1
  215.9 13.19 1
  220.1 286.38 2
  221.1 3406.25 19
  222.1 38204.65 217
  223.1 1012.84 6
  224.1 235.21 1
  226.9 21.58 1
  228.6 192.50 1
  234.1 1236.35 7
  235.2 5325.67 30
  236.2 1477.49 8
  237.2 175577.75 999
  238.1 2422.30 14
  239.1 4350.27 25
  240.1 232.44 1
  241.2 6.32 1
  243.0 116.40 1
  247.1 985.86 6
  247.9 337.06 2
  249.2 330.00 2
  250.2 184.98 1
  251.1 263.93 2
  252.1 294.13 2
  253.2 495.08 3
  254.2 15.68 1
  260.2 10.13 1
  262.1 134.30 1
  263.1 250.22 1
  264.1 2748.28 16
  265.2 14449.54 82
  266.0 76.33 1
  267.1 273.60 2
  268.2 602.99 3
  271.2 213.41 1
  273.3 79.04 1
  278.2 102.75 1
  279.4 227.41 1
  280.2 336.77 2
  281.2 906.44 5
  282.1 1922.15 11
  283.2 45258.47 258
  284.3 188.54 1
  287.1 24.10 1
  290.1 61.81 1
  291.2 129.26 1
  292.4 48.94 1
  293.2 40199.28 229
  294.2 447.66 3
  295.1 534.18 3
  297.2 29.55 1
  302.9 31.29 1
  305.2 354.16 2
  307.1 222.80 1
  308.2 230.79 1
  309.1 248.22 1
  310.4 433.30 2
  311.2 75246.51 428
  312.0 144.47 1
  313.2 6.77 1
  319.1 49.52 1
  321.2 641.99 4
  322.6 205.76 1
  323.2 10065.58 57
  325.3 13.65 1
  326.2 2.81 1
  332.2 36.71 1
  334.2 132.98 1
  335.2 1257.13 7
  336.3 144885.70 824
  337.4 509.37 3
  338.3 236.63 1
  339.2 2853.47 16
  340.3 201.63 1
  344.1 93.98 1
  352.2 1.19 1
  353.2 294.06 2
  354.2 3738.10 21
//