MassBank Record: NGA00116



 Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M-OH]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00116
RECORD_TITLE: Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M-OH]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Bryoamaride CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C36H54O12 CH$EXACT_MASS: 678.82458 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: PUBCHEM CID:23264945 CH$LINK: INCHIKEY QCAZYVAEXLGYLV-BDZCBAMZSA-N
AC$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 //