ACCESSION: MSBNK-Keio_Univ-KO009123
RECORD_TITLE: Levomepromazine; LC-ESI-IT; MS2; m/z: 329; [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 M099

CH$NAME: Methotrimeprazine
CH$NAME: Levomepromazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₄N₂OS
CH$EXACT_MASS: 328.16093
CH$SMILES: CN(C)CC([H])(C)CN(c21)c(c3)c(ccc(OC)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1
CH$LINK: CAS 60-99-1
CH$LINK: KEGG C07192
CH$LINK: NIKKAJI J76.892H
CH$LINK: PUBCHEM SID:9401
CH$LINK: INCHIKEY VRQVVMDWGGWHTJ-CQSZACIVSA-N
CH$LINK: COMPTOX DTXSID1023289

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$FOCUSED_ION: PRECURSOR_M/Z 329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0910000000-10fe32fa41981fcda652
PK$ANNOTATION: m/z struct. num formula mass
  100.1 1 1 C6H14N 100.11262
  242.1 1 1 C14H12NOS 242.06396
  284.2 1 1 C17H18NOS 284.11091
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  100.1 698884.77 999
  101.0 372.89 1
  103.2 278.63 1
  106.2 116.71 1
  115.7 391.54 1
  121.0 151.53 1
  131.1 131.36 1
  135.9 182.53 1
  139.1 177.78 1
  144.1 64.08 1
  149.2 90.53 1
  152.9 45.50 1
  161.1 70.28 1
  167.1 96.45 1
  199.0 80.73 1
  209.0 345.25 1
  210.1 5064.30 7
  211.1 407.77 1
  212.1 238.51 1
  224.1 194.60 1
  227.0 1013.55 1
  228.1 82.63 1
  229.0 3120.56 4
  229.9 318.96 1
  236.1 124.43 1
  238.1 166.86 1
  240.9 63.68 1
  242.1 49366.56 71
  242.9 114.08 1
  244.1 2495.47 4
  250.1 400.69 1
  251.1 6446.95 9
  252.1 109.18 1
  253.2 1578.51 2
  262.1 230.64 1
  266.1 73.18 1
  267.2 100.08 1
  268.1 45.25 1
  269.1 279.82 1
  270.1 62.60 1
  277.6 456.77 1
  282.1 362.37 1
  283.2 202.49 1
  284.2 61901.29 88
  285.6 652.72 1
  292.6 74.83 1
  293.7 366.96 1
  297.9 144.88 1
  306.2 63.75 1
  314.2 630.30 1
  320.2 124.90 1
  329.2 10521.06 15
  346.0 155.73 1
  350.4 144.19 1
  352.0 34.05 1
  359.1 23.73 1
  362.2 268.62 1
  363.0 22.80 1
  369.1 328.06 1
//