ACCESSION: MSBNK-RIKEN_NPDepo-NGA02465
RECORD_TITLE: Subhirsine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0a4i-0000409000-49272ba922a6c4ce5114
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  244.7 1.23 1
  244.8 3.01 3
  244.9 5.79 5
  245.0 8.76 8
  245.1 10.62 10
  245.2 10.6 10
  245.3 8.83 8
  245.4 6.01 6
  245.5 3.01 3
  426.4 0.93 0
  426.5 2.24 2
  426.6 4.65 4
  426.7 9.74 9
  426.8 18.75 18
  426.9 30.48 30
  427.0 41.4 41
  427.1 48.41 48
  427.2 50.6 50
  427.3 48.16 48
  427.4 40.82 40
  427.5 28.75 28
  427.6 14.72 14
  427.7 3.59 3
  608.3 1.98 1
  608.4 3.77 3
  608.5 5.97 5
  608.6 9.56 9
  608.7 17.15 17
  608.8 31.04 31
  608.9 50.41 50
  609.0 70.87 70
  609.1 87.3 87
  609.2 97.14 97
  609.3 99.99 99
  609.4 94.05 93
  609.5 75.95 75
  609.6 47.31 47
  609.7 18.32 18
  609.8 1.04 1
//