ACCESSION: MSBNK-RIKEN_NPDepo-NGA03525
RECORD_TITLE: Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-004j-0000509000-ec1f8b4987e1e8b1eb7c
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  320.8 1.14 1
  320.9 3.22 3
  321.0 5.96 5
  321.1 7.49 7
  321.2 6.45 6
  321.3 3.68 3
  382.8 1.54 1
  382.9 2.93 2
  383.0 4.33 4
  383.1 5.77 5
  383.2 7.59 7
  383.3 9.32 9
  383.4 9.48 9
  383.5 7.25 7
  383.6 3.78 3
  496.4 0.92 0
  496.5 3.48 3
  496.6 10.44 10
  496.7 22.79 22
  496.8 39.07 39
  496.9 53.96 53
  497.0 61.43 61
  497.1 62.01 61
  497.2 63.65 63
  497.3 70.3 70
  497.4 73.11 73
  497.5 60.4 60
  497.6 34.24 34
  497.7 10.9 10
  497.8 0.37 0
  658.3 1.76 1
  658.4 3.08 3
  658.5 5.31 5
  658.6 8.59 8
  658.7 11.99 11
  658.8 14.06 14
  658.9 15.03 15
  659.0 16.87 16
  659.1 20.66 20
  659.2 25.68 25
  659.3 30.48 30
  659.4 32.32 32
  659.5 27.76 27
  659.6 16.99 16
  659.7 5.64 5
  659.8 0.62 0
  676.2 1.01 1
  676.3 2.53 2
  676.4 5.13 5
  676.5 8.78 8
  676.6 13.48 13
  676.7 19.21 19
  676.8 25.38 25
  676.9 32.41 32
  677.0 44.89 44
  677.1 65.62 65
  677.2 88.51 88
  677.3 99.96 99
  677.4 91.52 91
  677.5 67.27 67
  677.6 38.39 38
  677.7 14.62 14
  677.8 0.88 0
//