ACCESSION: MSBNK-RIKEN_NPDepo-NGA03526
RECORD_TITLE: Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-004i-0000109000-7c4bf1a3881b9b7dd5aa
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  496.6 0.49 0
  496.7 2.84 2
  496.8 8.52 8
  496.9 15.17 15
  497.0 19.02 19
  497.1 18.65 18
  497.2 16.43 16
  497.3 14.88 14
  497.4 13.27 13
  497.5 9.6 9
  497.6 4.42 4
  497.7 0.46 0
  658.7 0.91 0
  658.8 2.66 2
  658.9 4.91 4
  659.0 6.84 6
  659.1 7.6 7
  659.2 7.03 7
  659.3 5.69 5
  659.4 4.23 4
  659.5 2.95 2
  676.3 1.43 1
  676.4 3.45 3
  676.5 9.33 9
  676.6 22.72 22
  676.7 42.47 42
  676.8 62.68 62
  676.9 76.67 76
  677.0 82.75 82
  677.1 84.79 84
  677.2 88.21 88
  677.3 94.84 94
  677.4 99.98 99
  677.5 94.53 94
  677.6 73.05 72
  677.7 41.12 41
  677.8 12.79 12
  677.9 0.0 0
//