ACCESSION: MSBNK-RIKEN_NPDepo-NGA02466
RECORD_TITLE: Subhirsine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-004i-0020903000-9886a87fecec07a9fdd6
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  244.4 1.11 1
  244.5 2.25 2
  244.6 3.66 3
  244.7 6.03 6
  244.8 10.61 10
  244.9 17.78 17
  245.0 25.56 25
  245.1 30.79 30
  245.2 31.91 31
  245.3 29.32 29
  245.4 23.33 23
  245.5 14.44 14
  245.6 5.31 5
  245.7 0.03 0
  426.3 1.34 1
  426.4 3.12 3
  426.5 6.18 6
  426.6 11.39 11
  426.7 20.57 20
  426.8 35.09 35
  426.9 53.81 53
  427.0 73.1 73
  427.1 89.05 88
  427.2 98.88 98
  427.3 100.0 99
  427.4 89.42 89
  427.5 66.63 66
  427.6 37.5 37
  427.7 12.45 12
  427.8 0.0 0
  608.4 1.81 1
  608.5 3.4 3
  608.6 5.85 5
  608.7 9.35 9
  608.8 14.1 14
  608.9 20.14 20
  609.0 26.63 26
  609.1 31.8 31
  609.2 34.31 34
  609.3 34.06 34
  609.4 31.02 30
  609.5 24.42 24
  609.6 14.71 14
  609.7 5.16 5
  609.8 0.02 0
//