ACCESSION: MSBNK-RIKEN_NPDepo-NGA00114
RECORD_TITLE: Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0000904000-9eb2ffad836de5eff040
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  456.7 1.55 1
  456.8 3.44 3
  456.9 5.51 5
  457.0 6.62 6
  457.1 6.22 6
  457.2 4.84 4
  457.3 3.33 3
  480.7 1.33 1
  480.8 2.43 2
  480.9 5.78 5
  481.0 12.92 12
  481.1 22.81 22
  481.2 30.8 30
  481.3 31.79 31
  481.4 24.89 24
  481.5 14.32 14
  481.6 5.46 5
  481.7 0.7 0
  498.5 2.25 2
  498.6 3.04 3
  498.7 7.14 7
  498.8 19.14 19
  498.9 40.19 40
  499.0 65.45 65
  499.1 86.33 86
  499.2 97.58 97
  499.3 100.0 99
  499.4 94.99 94
  499.5 79.61 79
  499.6 52.26 52
  499.7 21.25 21
  499.8 0.54 0
  660.5 3.16 3
  660.6 5.95 5
  660.7 11.02 11
  660.8 16.74 16
  660.9 22.71 22
  661.0 30.4 30
  661.1 40.2 40
  661.2 49.66 49
  661.3 55.49 55
  661.4 55.6 55
  661.5 48.67 48
  661.6 34.71 34
  661.7 17.55 17
  661.8 3.97 3
//