ACCESSION: MSBNK-RIKEN_NPDepo-NGA00115
RECORD_TITLE: Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0002-0200900000-d3655d53242403b32826
PK$NUM_PEAK: 253
PK$PEAK: m/z int. rel.int.
  112.6 1.48 1
  112.7 3.73 3
  112.8 8.24 8
  112.9 13.42 13
  113.0 16.63 16
  113.1 16.3 16
  113.2 13.02 13
  113.3 8.66 8
  113.4 4.75 4
  113.5 1.93 1
  148.7 1.23 1
  148.8 2.74 2
  148.9 4.04 4
  149.0 4.3 4
  149.1 3.6 3
  149.2 2.73 2
  149.3 2.17 2
  149.4 1.69 1
  149.5 1.04 1
  149.6 0.46 0
  149.7 0.27 0
  149.8 0.36 0
  149.9 0.43 0
  150.0 0.39 0
  150.1 0.32 0
  150.2 0.31 0
  150.3 0.34 0
  150.4 0.36 0
  150.5 0.35 0
  150.6 0.34 0
  150.7 0.33 0
  150.8 0.33 0
  150.9 0.33 0
  151.0 0.33 0
  151.1 0.34 0
  151.2 0.36 0
  151.3 0.37 0
  151.4 0.36 0
  151.5 0.35 0
  151.6 0.34 0
  151.7 0.33 0
  151.8 0.33 0
  151.9 0.33 0
  152.0 0.33 0
  152.1 0.34 0
  152.2 0.35 0
  152.3 0.35 0
  152.4 0.34 0
  152.5 0.33 0
  152.6 0.33 0
  152.7 0.34 0
  152.8 0.36 0
  152.9 0.43 0
  153.0 0.54 0
  153.1 0.63 0
  153.2 0.62 0
  153.3 0.51 0
  153.4 0.38 0
  153.5 0.31 0
  153.6 0.3 0
  153.7 0.32 0
  153.8 0.34 0
  153.9 0.35 0
  154.0 0.34 0
  154.1 0.33 0
  154.2 0.33 0
  154.3 0.34 0
  154.4 0.35 0
  154.5 0.35 0
  154.6 0.34 0
  154.7 0.34 0
  154.8 0.34 0
  154.9 0.35 0
  155.0 0.35 0
  155.1 0.35 0
  155.2 0.34 0
  155.3 0.34 0
  155.4 0.35 0
  155.5 0.35 0
  155.6 0.35 0
  155.7 0.34 0
  155.8 0.34 0
  155.9 0.34 0
  156.0 0.34 0
  156.1 0.34 0
  156.2 0.35 0
  156.3 0.36 0
  156.4 0.37 0
  156.5 0.36 0
  156.6 0.35 0
  156.7 0.33 0
  156.8 0.32 0
  156.9 0.31 0
  157.0 0.32 0
  157.1 0.33 0
  157.2 0.35 0
  157.3 0.35 0
  157.4 0.34 0
  157.5 0.34 0
  157.6 0.34 0
  157.7 0.34 0
  157.8 0.34 0
  157.9 0.33 0
  158.0 0.32 0
  158.1 0.32 0
  158.2 0.33 0
  158.3 0.34 0
  158.4 0.35 0
  158.5 0.35 0
  158.6 0.34 0
  158.7 0.33 0
  158.8 0.32 0
  158.9 0.34 0
  159.0 0.36 0
  159.1 0.38 0
  159.2 0.37 0
  159.3 0.36 0
  159.4 0.34 0
  159.5 0.33 0
  159.6 0.33 0
  159.7 0.33 0
  159.8 0.34 0
  159.9 0.34 0
  160.0 0.35 0
  160.1 0.35 0
  160.2 0.34 0
  160.3 0.33 0
  160.4 0.33 0
  160.5 0.34 0
  160.6 0.35 0
  160.7 0.36 0
  160.8 0.36 0
  160.9 0.35 0
  161.0 0.34 0
  161.1 0.33 0
  161.2 0.33 0
  161.3 0.33 0
  161.4 0.33 0
  161.5 0.33 0
  161.6 0.33 0
  161.7 0.33 0
  161.8 0.33 0
  161.9 0.33 0
  162.0 0.33 0
  162.1 0.32 0
  162.2 0.32 0
  162.3 0.32 0
  162.4 0.34 0
  162.5 0.35 0
  162.6 0.36 0
  162.7 0.38 0
  162.8 0.47 0
  162.9 0.59 0
  163.0 0.64 0
  163.1 0.59 0
  163.2 0.48 0
  163.3 0.41 0
  163.4 0.37 0
  163.5 0.34 0
  163.6 0.32 0
  163.7 0.31 0
  163.8 0.32 0
  163.9 0.33 0
  164.0 0.34 0
  164.1 0.33 0
  164.2 0.32 0
  164.3 0.3 0
  164.4 0.3 0
  164.5 0.3 0
  164.6 0.3 0
  164.7 0.31 0
  164.8 0.44 0
  164.9 0.87 0
  165.0 1.52 1
  165.1 1.95 1
  165.2 1.77 1
  165.3 1.1 1
  165.4 0.49 0
  165.5 0.25 0
  165.6 0.26 0
  165.7 0.3 0
  165.8 0.31 0
  165.9 0.31 0
  166.0 0.31 0
  166.1 0.33 0
  166.2 0.36 0
  166.3 0.34 0
  166.4 0.33 0
  166.5 0.42 0
  166.6 0.69 0
  166.7 1.19 1
  166.8 2.11 2
  166.9 3.7 3
  167.0 5.6 5
  167.1 6.61 6
  167.2 5.84 5
  167.3 3.69 3
  316.7 0.9 0
  316.8 2.08 2
  316.9 3.85 3
  317.0 5.42 5
  317.1 5.72 5
  317.2 4.46 4
  317.3 2.45 2
  334.7 1.37 1
  334.8 3.18 3
  334.9 5.53 5
  335.0 7.82 7
  335.1 9.46 9
  335.2 9.83 9
  335.3 8.43 8
  335.4 5.53 5
  335.5 2.42 2
  480.4 1.33 1
  480.5 2.87 2
  480.6 4.49 4
  480.7 5.82 5
  480.8 7.32 7
  480.9 10.02 10
  481.0 14.8 14
  481.1 21.87 21
  481.2 29.86 29
  481.3 35.22 35
  481.4 33.85 33
  481.5 24.82 24
  481.6 12.38 12
  481.7 2.7 2
  498.5 0.08 0
  498.6 2.3 2
  498.7 10.11 10
  498.8 24.85 24
  498.9 44.43 44
  499.0 63.56 63
  499.1 77.84 77
  499.2 87.92 87
  499.3 96.5 96
  499.4 100.0 99
  499.5 88.77 88
  499.6 59.93 59
  499.7 25.53 25
  499.8 2.06 2
  660.6 1.22 1
  660.7 2.41 2
  660.8 4.25 4
  660.9 6.86 6
  661.0 10.21 10
  661.1 13.34 13
  661.2 14.47 14
  661.3 12.81 12
  661.4 9.7 9
  661.5 6.93 6
  661.6 4.79 4
  661.7 2.76 2
//