MassBank Record: NGA03472



 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03472
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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: splash10-0a4i-0000690000-f437e499d1d1cfeab393 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 158.6 1.33 1 158.7 2.56 2 158.8 3.69 3 158.9 4.37 4 159.0 4.79 4 159.1 5.34 5 159.2 5.67 5 159.3 4.83 4 159.4 2.73 2 462.3 0.31 0 462.4 2.01 2 462.5 5.7 5 462.6 11.27 11 462.7 18.56 18 462.8 27.28 27 462.9 36.79 36 463.0 45.73 45 463.1 53.11 53 463.2 59.8 59 463.3 67.16 67 463.4 72.22 72 463.5 67.24 67 463.6 48.16 48 463.7 22.36 22 463.8 3.01 3 508.3 1.1 1 508.4 2.8 2 508.5 5.39 5 508.6 10.05 10 508.7 19.05 19 508.8 33.22 33 508.9 49.9 49 509.0 64.8 64 509.1 75.81 75 509.2 84.61 84 509.3 93.61 93 509.4 100.0 99 509.5 94.29 94 509.6 70.01 69 509.7 34.91 34 509.8 6.76 6 509.9 0.0 0 //