ACCESSION: MSBNK-RIKEN_NPDepo-NGA00113
RECORD_TITLE: Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M-OH]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Bryoamaride
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₆H₅₄O₁₂
CH$EXACT_MASS: 678.8246
CH$SMILES: CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
CH$IUPAC: InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21?,22?,25?,26?,27?,28?,30?,33+,34-,35+,36+/m1/s1
CH$LINK: CAS 61105-51-9
CH$LINK: CHEMSPIDER 23264945
CH$LINK: INCHIKEY QCAZYVAEXLGYLV-BDZCBAMZSA-N
CH$LINK: PUBCHEM CID:44662005

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-OH]+

PK$SPLASH: splash10-03di-0000309000-69eac7b14653c209817c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  480.7 0.92 0
  480.8 2.26 2
  480.9 3.71 3
  481.0 4.41 4
  481.1 4.29 4
  481.2 4.32 4
  481.3 5.01 5
  481.4 5.44 5
  481.5 4.47 4
  481.6 2.39 2
  498.5 0.59 0
  498.6 1.68 1
  498.7 5.05 5
  498.8 11.14 11
  498.9 18.51 18
  499.0 24.83 24
  499.1 29.13 29
  499.2 32.21 32
  499.3 34.05 34
  499.4 32.0 31
  499.5 23.9 23
  499.6 12.21 12
  499.7 2.65 2
  660.2 0.0 0
  660.3 0.75 0
  660.4 4.03 4
  660.5 9.3 9
  660.6 16.31 16
  660.7 24.22 24
  660.8 31.85 31
  660.9 41.34 41
  661.0 58.02 57
  661.1 81.07 80
  661.2 98.58 98
  661.3 99.97 99
  661.4 88.69 88
  661.5 73.96 73
  661.6 56.96 56
  661.7 34.72 34
  661.8 12.1 12
  661.9 0.43 0
//