ACCESSION: MSBNK-RIKEN_NPDepo-NGA02468
RECORD_TITLE: Subhirsine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: Subhirsine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₃H₄₀N₂O₉
CH$EXACT_MASS: 608.6947
CH$SMILES: COc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C(=O)N2[C@H]3CC[C@@H]2CC(OC(=O)c2ccc(OC)c(OC)c2)C3)cc1OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-39-27-11-5-19(13-29(27)41-3)31(36)43-25-15-21-7-8-22(16-25)34(21)33(38)35-23-9-10-24(35)18-26(17-23)44-32(37)20-6-12-28(40-2)30(14-20)42-4/h5-6,11-14,21-26H,7-10,15-18H2,1-4H3/t21-,22+,23-,24+,25?,26?
CH$LINK: CAS 85412-77-7
CH$LINK: INCHIKEY JAXWQXGHHUWAKY-ICFBRBJFSA-N
CH$LINK: PUBCHEM CID:15385407

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002b-1980500000-d0b8f3d590285f96122c
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  92.4 1.55 1
  92.5 3.29 3
  92.6 5.28 5
  92.7 7.22 7
  92.8 9.61 9
  92.9 12.83 12
  93.0 15.96 15
  93.1 17.55 17
  93.2 17.02 17
  93.3 14.41 14
  93.4 9.95 9
  93.5 4.73 4
  93.6 0.96 0
  135.4 1.54 1
  135.5 2.8 2
  135.6 4.55 4
  135.7 6.94 6
  135.8 10.31 10
  135.9 14.48 14
  136.0 18.0 17
  136.1 19.03 19
  136.2 16.85 16
  136.3 12.33 12
  136.4 7.07 7
  136.5 2.63 2
  164.3 2.03 2
  164.4 3.41 3
  164.5 5.73 5
  164.6 9.92 9
  164.7 16.73 16
  164.8 25.64 25
  164.9 34.55 34
  165.0 40.82 40
  165.1 42.39 42
  165.2 38.29 38
  165.3 28.86 28
  165.4 16.6 16
  165.5 5.72 5
  165.6 0.12 0
  182.3 1.82 1
  182.4 3.35 3
  182.5 5.44 5
  182.6 9.35 9
  182.7 16.43 16
  182.8 26.17 26
  182.9 35.79 35
  183.0 42.34 42
  183.1 44.84 44
  183.2 43.57 43
  183.3 38.09 38
  183.4 27.86 27
  183.5 14.93 14
  183.6 4.06 4
  244.3 0.39 0
  244.4 1.68 1
  244.5 5.71 5
  244.6 12.82 12
  244.7 23.38 23
  244.8 38.23 38
  244.9 57.38 57
  245.0 77.79 77
  245.1 93.75 93
  245.2 100.0 99
  245.3 93.56 93
  245.4 73.99 73
  245.5 45.37 45
  245.6 17.44 17
  245.7 1.01 1
  426.4 1.24 1
  426.5 2.82 2
  426.6 6.46 6
  426.7 13.58 13
  426.8 24.56 24
  426.9 37.89 37
  427.0 50.63 50
  427.1 60.12 60
  427.2 65.41 65
  427.3 65.52 65
  427.4 57.34 57
  427.5 39.38 39
  427.6 17.44 17
  427.7 1.58 1
//