ACCESSION: MSBNK-RIKEN_NPDepo-NGA03528
RECORD_TITLE: Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-004i-0000009300-2627d533f0b31eebaf9c
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  676.2 0.98 0
  676.3 2.83 2
  676.4 5.53 5
  676.5 9.2 9
  676.6 14.78 14
  676.7 23.39 23
  676.8 35.2 35
  676.9 49.41 49
  677.0 63.99 63
  677.1 76.14 76
  677.2 85.49 85
  677.3 94.26 94
  677.4 99.99 99
  677.5 92.34 92
  677.6 65.28 65
  677.7 29.35 29
  677.8 3.07 3
  722.2 0.32 0
  722.3 1.76 1
  722.4 4.45 4
  722.5 7.44 7
  722.6 9.59 9
  722.7 11.3 11
  722.8 14.42 14
  722.9 19.55 19
  723.0 24.41 24
  723.1 27.09 27
  723.2 29.18 29
  723.3 32.66 32
  723.4 34.82 34
  723.5 30.46 30
  723.6 19.26 19
  723.7 7.17 7
  723.8 0.66 0
//