MassBank Record: NGA00114



 Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M-OH]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00114
RECORD_TITLE: Bryoamaride; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0000904000-9eb2ffad836de5eff040 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 456.7 1.55 1 456.8 3.44 3 456.9 5.51 5 457.0 6.62 6 457.1 6.22 6 457.2 4.84 4 457.3 3.33 3 480.7 1.33 1 480.8 2.43 2 480.9 5.78 5 481.0 12.92 12 481.1 22.81 22 481.2 30.8 30 481.3 31.79 31 481.4 24.89 24 481.5 14.32 14 481.6 5.46 5 481.7 0.7 0 498.5 2.25 2 498.6 3.04 3 498.7 7.14 7 498.8 19.14 19 498.9 40.19 40 499.0 65.45 65 499.1 86.33 86 499.2 97.58 97 499.3 100.0 99 499.4 94.99 94 499.5 79.61 79 499.6 52.26 52 499.7 21.25 21 499.8 0.54 0 660.5 3.16 3 660.6 5.95 5 660.7 11.02 11 660.8 16.74 16 660.9 22.71 22 661.0 30.4 30 661.1 40.2 40 661.2 49.66 49 661.3 55.49 55 661.4 55.6 55 661.5 48.67 48 661.6 34.71 34 661.7 17.55 17 661.8 3.97 3 //