MassBank Record: NGA03471



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

ACCESSION: NGA03471
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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-0000930000-deb481cdfb58d0e64b3d PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 158.5 0.75 0 158.6 2.51 2 158.7 5.14 5 158.8 7.77 7 158.9 9.65 9 159.0 10.74 10 159.1 11.31 11 159.2 10.86 10 159.3 8.52 8 159.4 4.68 4 159.5 1.21 1 462.4 1.26 1 462.5 2.47 2 462.6 6.56 6 462.7 15.98 15 462.8 33.42 33 462.9 57.75 57 463.0 81.59 81 463.1 96.28 96 463.2 100.0 99 463.3 97.92 97 463.4 93.15 93 463.5 81.33 81 463.6 58.11 58 463.7 28.89 28 463.8 6.14 6 463.9 0.0 0 508.5 1.64 1 508.6 4.01 4 508.7 8.19 8 508.8 13.7 13 508.9 19.16 19 509.0 23.24 23 509.1 25.77 25 509.2 28.02 27 509.3 31.2 31 509.4 33.77 33 509.5 31.57 31 509.6 22.52 22 509.7 10.43 10 509.8 2.23 2 //