MassBank Record: NGA00022



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

ACCESSION: NGA00022
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: SubCategory_DNP: : The sterols, Cholestanes

CH$NAME: 2-Deoxycrustecdysone CH$COMPOUND_CLASS: Steroids CH$FORMULA: C27H44O6 CH$EXACT_MASS: 464.64813000000004 CH$SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C CH$IUPAC: InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17?,19-,21?,22+,24+,25+,26+,27+/m0/s1 CH$LINK: CAS 17942-08-4 CH$LINK: INCHIKEY JNTQSSGVHLUIBL-WJVNIYTESA-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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a6r-0005900000-078e3f5500f2a433cf45 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 286.7 1.2 1 286.8 3.52 3 286.9 6.56 6 287.0 8.85 8 287.1 9.68 9 287.2 9.58 9 287.3 8.79 8 287.4 6.75 6 287.5 3.59 3 354.4 1.15 1 354.5 3.05 3 354.6 6.11 6 354.7 11.14 11 354.8 20.5 20 354.9 36.62 36 355.0 58.69 58 355.1 81.29 81 355.2 97.03 96 355.3 100.0 99 355.4 87.58 87 355.5 61.96 61 355.6 31.51 31 355.7 7.59 7 355.8 0.0 0 410.7 2.0 1 410.8 3.99 3 410.9 7.97 7 411.0 12.94 12 411.1 16.94 16 411.2 19.05 19 411.3 19.59 19 411.4 18.52 18 411.5 15.0 14 411.6 9.27 9 411.7 3.53 3 428.5 3.32 3 428.6 4.57 4 428.7 6.32 6 428.8 11.32 11 428.9 23.37 23 429.0 42.74 42 429.1 63.82 63 429.2 78.89 78 429.3 83.69 83 429.4 78.16 78 429.5 63.47 63 429.6 41.83 41 429.7 19.09 19 429.8 3.57 3 446.6 3.17 3 446.7 3.87 3 446.8 5.33 5 446.9 8.77 8 447.0 13.84 13 447.1 18.62 18 447.2 21.52 21 447.3 22.21 22 447.4 20.52 20 447.5 15.93 15 447.6 9.18 9 447.7 2.96 2 464.7 2.44 2 464.8 3.92 3 464.9 6.75 6 465.0 10.62 10 465.1 14.34 14 465.2 17.0 16 465.3 18.3 18 465.4 17.66 17 465.5 14.28 14 465.6 8.72 8 465.7 3.34 3 //