MassBank Record: NGA03469



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

ACCESSION: NGA03469
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
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 NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$SPLASH: splash10-0pb9-0906400000-f6302db688ec89466acb PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 82.4 1.96 1 82.5 3.58 3 82.6 6.73 6 82.7 10.83 10 82.8 13.71 13 82.9 13.38 13 83.0 9.95 9 83.1 5.47 5 83.2 2.09 2 158.2 0.45 0 158.3 1.38 1 158.4 5.32 5 158.5 13.12 13 158.6 25.07 25 158.7 40.52 40 158.8 58.69 58 158.9 76.94 76 159.0 91.51 91 159.1 99.97 99 159.2 99.84 99 159.3 86.38 86 159.4 58.31 58 159.5 25.24 25 159.6 2.32 2 302.4 0.82 0 302.5 2.32 2 302.6 9.19 9 302.7 24.58 24 302.8 43.75 43 302.9 59.12 59 303.0 67.75 67 303.1 70.97 70 303.2 67.88 67 303.3 56.1 56 303.4 37.87 37 303.5 19.71 19 303.6 6.68 6 303.7 0.98 0 462.2 0.79 0 462.3 2.62 2 462.4 5.89 5 462.5 9.66 9 462.6 13.03 13 462.7 15.95 15 462.8 19.05 19 462.9 23.89 23 463.0 31.68 31 463.1 40.06 40 463.2 45.39 45 463.3 45.5 45 463.4 40.14 40 463.5 29.39 29 463.6 15.55 15 463.7 3.99 3 //