ACCESSION: MSBNK-RIKEN_NPDepo-NGA00116
RECORD_TITLE: Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03dj-0912600000-64fd631bae0c0aee4d90
PK$NUM_PEAK: 304
PK$PEAK: m/z int. rel.int.
  108.4 1.32 1
  108.5 3.07 3
  108.6 6.34 6
  108.7 9.42 9
  108.8 9.96 9
  108.9 7.99 7
  109.0 6.07 6
  109.1 5.93 5
  109.2 6.48 6
  109.3 5.96 5
  109.4 4.33 4
  110.6 2.17 2
  110.7 3.79 3
  110.8 6.09 6
  110.9 8.02 8
  111.0 8.56 8
  111.1 7.74 7
  111.2 6.21 6
  111.3 4.38 4
  112.1 1.91 1
  112.2 5.32 5
  112.3 12.01 11
  112.4 20.75 20
  112.5 28.57 28
  112.6 35.73 35
  112.7 47.07 47
  112.8 64.12 64
  112.9 81.18 81
  113.0 93.02 92
  113.1 98.34 98
  113.2 92.59 92
  113.3 69.73 69
  113.4 35.65 35
  113.5 8.0 7
  113.6 0.26 0
  122.8 3.39 3
  122.9 5.41 5
  123.0 7.98 7
  123.1 10.77 10
  123.2 12.91 12
  123.3 12.77 12
  123.4 9.51 9
  123.5 4.78 4
  138.7 2.81 2
  138.8 5.99 5
  138.9 9.42 9
  139.0 11.15 11
  139.1 10.62 10
  139.2 8.54 8
  139.3 5.8 5
  139.4 3.12 3
  140.6 3.03 3
  140.7 4.6 4
  140.8 6.98 6
  140.9 10.23 10
  141.0 13.21 13
  141.1 13.89 13
  141.2 11.51 11
  141.3 7.51 7
  141.4 3.96 3
  146.6 2.0 1
  146.7 3.92 3
  146.8 6.79 6
  146.9 9.83 9
  147.0 11.53 11
  147.1 10.5 10
  147.2 7.02 7
  147.3 3.2 3
  148.5 4.42 4
  148.6 6.31 6
  148.7 8.96 8
  148.8 12.03 12
  148.9 14.82 14
  149.0 17.28 17
  149.1 20.05 20
  149.2 22.31 22
  149.3 21.24 21
  149.4 15.34 15
  149.5 7.38 7
  149.6 1.75 1
  164.8 2.13 2
  164.9 3.58 3
  165.0 6.47 6
  165.1 11.31 11
  165.2 16.29 16
  165.3 17.59 17
  165.4 13.39 13
  165.5 6.52 6
  166.4 1.11 1
  166.5 3.55 3
  166.6 9.11 9
  166.7 16.63 16
  166.8 22.37 22
  166.9 23.18 23
  167.0 19.82 19
  167.1 16.01 15
  167.2 14.35 14
  167.3 14.05 14
  167.4 12.58 12
  167.5 8.85 8
  167.6 4.36 4
  174.5 0.57 0
  174.6 1.31 1
  174.7 6.9 6
  174.8 17.37 17
  174.9 27.11 27
  175.0 29.1 29
  175.1 23.22 23
  175.2 15.87 15
  175.3 11.2 11
  175.4 7.81 7
  175.5 4.09 4
  176.7 2.64 2
  176.8 5.53 5
  176.9 8.75 8
  177.0 9.95 9
  177.1 8.21 8
  177.2 5.69 5
  177.3 5.09 5
  177.4 6.07 6
  177.5 6.12 6
  177.6 4.23 4
  178.6 1.32 1
  178.7 5.52 5
  178.8 12.85 12
  178.9 18.73 18
  179.0 17.78 17
  179.1 10.56 10
  179.2 3.16 3
  180.7 2.16 2
  180.8 4.47 4
  180.9 6.57 6
  181.0 6.45 6
  181.1 4.19 4
  184.9 3.78 3
  185.0 5.16 5
  185.1 7.56 7
  185.2 10.16 10
  185.3 10.74 10
  185.4 8.21 8
  185.5 4.27 4
  186.6 2.19 2
  186.7 3.9 3
  186.8 5.83 5
  186.9 7.55 7
  187.0 9.3 9
  187.1 10.9 10
  187.2 11.04 11
  187.3 8.78 8
  187.4 5.18 5
  278.6 1.6 1
  278.7 4.01 4
  278.8 8.07 8
  278.9 11.5 11
  279.0 11.53 11
  279.1 8.06 8
  279.2 3.89 3
  280.5 1.3 1
  280.6 3.01 3
  280.7 6.0 5
  280.8 8.59 8
  280.9 8.52 8
  281.0 5.64 5
  282.8 1.47 1
  282.9 3.14 3
  283.0 6.42 6
  283.1 10.32 10
  283.2 12.23 12
  283.3 10.34 10
  283.4 5.95 5
  295.1 3.19 3
  295.2 5.12 5
  295.3 6.86 6
  295.4 7.04 7
  295.5 5.36 5
  296.7 3.13 3
  296.8 4.96 4
  296.9 7.06 7
  297.0 8.48 8
  297.1 8.3 8
  297.2 6.62 6
  297.3 4.43 4
  298.5 1.5 1
  298.6 5.19 5
  298.7 13.28 13
  298.8 24.51 24
  298.9 34.58 34
  299.0 38.6 38
  299.1 34.61 34
  299.2 24.86 24
  299.3 13.97 13
  299.4 5.86 5
  316.5 0.96 0
  316.6 1.97 1
  316.7 6.82 6
  316.8 16.2 16
  316.9 25.35 25
  317.0 27.33 27
  317.1 20.95 20
  317.2 12.17 12
  317.3 6.69 6
  317.4 4.57 4
  322.6 2.3 2
  322.7 4.49 4
  322.8 7.1 7
  322.9 8.29 8
  323.0 6.93 6
  323.1 4.02 4
  324.6 1.78 1
  324.7 3.42 3
  324.8 6.14 6
  324.9 9.19 9
  325.0 11.34 11
  325.1 11.62 11
  325.2 9.8 9
  325.3 6.54 6
  325.4 3.23 3
  334.7 3.34 3
  334.8 5.72 5
  334.9 8.49 8
  335.0 10.31 10
  335.1 10.18 10
  335.2 8.25 8
  335.3 5.6 5
  340.3 3.23 3
  340.4 5.6 5
  340.5 7.94 7
  340.6 8.91 8
  340.7 8.26 8
  340.8 7.59 7
  340.9 8.54 8
  341.0 10.39 10
  341.1 10.51 10
  341.2 7.7 7
  341.3 3.73 3
  384.7 1.74 1
  384.8 3.97 3
  384.9 8.3 8
  385.0 12.71 12
  385.1 14.14 14
  385.2 11.92 11
  385.3 8.19 8
  385.4 5.0 4
  394.8 1.89 1
  394.9 3.99 3
  395.0 7.07 7
  395.1 8.59 8
  395.2 6.92 6
  395.3 3.56 3
  424.9 1.45 1
  425.0 3.64 3
  425.1 6.66 6
  425.2 7.8 7
  425.3 5.77 5
  456.6 1.15 1
  456.7 3.59 3
  456.8 9.16 9
  456.9 16.69 16
  457.0 22.1 22
  457.1 22.38 22
  457.2 19.52 19
  457.3 17.75 17
  457.4 17.31 17
  457.5 14.58 14
  457.6 8.32 8
  457.7 2.47 2
  462.6 3.63 3
  462.7 4.5 4
  462.8 9.6 9
  462.9 20.39 20
  463.0 32.16 32
  463.1 36.05 36
  463.2 27.96 27
  463.3 13.66 13
  463.4 2.73 2
  480.4 3.72 3
  480.5 5.99 5
  480.6 9.62 9
  480.7 14.6 14
  480.8 20.2 20
  480.9 25.99 25
  481.0 33.14 33
  481.1 43.06 43
  481.2 53.08 53
  481.3 55.22 55
  481.4 43.6 43
  481.5 22.86 22
  481.6 5.13 5
  498.2 1.5 1
  498.3 4.39 4
  498.4 8.44 8
  498.5 10.81 10
  498.6 9.61 9
  498.7 7.47 7
  498.8 12.49 12
  498.9 32.3 32
  499.0 63.39 63
  499.1 90.14 90
  499.2 100.0 99
  499.3 94.14 94
  499.4 78.66 78
  499.5 55.16 55
  499.6 27.18 27
  499.7 5.2 5
//