MassBank Record: NGA03470



 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03470
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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: splash10-03di-0101900000-84e01c2d177122084047 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 158.5 1.16 1 158.6 3.02 3 158.7 7.91 7 158.8 16.31 16 158.9 25.34 25 159.0 30.55 30 159.1 29.96 29 159.2 24.72 24 159.3 16.71 16 159.4 8.0 7 159.5 1.47 1 302.4 1.15 1 302.5 2.93 2 302.6 5.05 5 302.7 7.65 7 302.8 11.1 11 302.9 15.31 15 303.0 18.47 18 303.1 18.26 18 303.2 14.23 14 303.3 8.39 8 303.4 3.47 3 462.4 0.63 0 462.5 3.79 3 462.6 9.86 9 462.7 17.5 17 462.8 27.27 27 462.9 42.95 42 463.0 65.08 65 463.1 85.83 85 463.2 97.04 96 463.3 100.0 99 463.4 99.1 99 463.5 90.13 90 463.6 66.32 66 463.7 33.35 33 463.8 7.6 7 463.9 0.0 0 508.7 1.32 1 508.8 2.69 2 508.9 4.3 4 509.0 5.52 5 509.1 6.13 6 509.2 6.58 6 509.3 7.39 7 509.4 7.94 7 509.5 6.9 6 509.6 4.15 4 509.7 1.37 1 //