MassBank Record: NGA00021



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

ACCESSION: NGA00021
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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: splash10-0690-0003900000-c47034e7a15271585020 PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 286.7 2.54 2 286.8 3.76 3 286.9 6.02 6 287.0 9.25 9 287.1 12.39 12 287.2 13.82 13 287.3 12.59 12 287.4 9.22 9 287.5 5.24 5 287.6 2.1 2 354.3 0.98 0 354.4 2.6 2 354.5 5.01 5 354.6 8.12 8 354.7 13.08 13 354.8 22.18 22 354.9 36.52 36 355.0 54.32 54 355.1 71.69 71 355.2 84.66 84 355.3 89.53 89 355.4 82.53 82 355.5 62.3 62 355.6 34.37 34 355.7 10.0 9 355.8 0.01 0 410.7 1.4 1 410.8 3.1 3 410.9 5.89 5 411.0 9.22 9 411.1 12.61 12 411.2 15.73 15 411.3 17.61 17 411.4 16.78 16 411.5 12.72 12 411.6 6.94 6 411.7 2.03 2 428.3 1.44 1 428.4 2.89 2 428.5 4.95 4 428.6 7.1 7 428.7 9.45 9 428.8 13.92 13 428.9 23.99 23 429.0 41.78 41 429.1 64.66 64 429.2 85.4 85 429.3 96.01 95 429.4 91.16 91 429.5 70.44 70 429.6 40.49 40 429.7 13.45 13 429.8 0.36 0 446.6 2.21 2 446.7 3.3 3 446.8 5.6 5 446.9 10.12 10 447.0 16.67 16 447.1 23.5 23 447.2 28.65 28 447.3 31.03 30 447.4 29.82 29 447.5 24.06 24 447.6 14.61 14 447.7 5.22 5 447.8 0.18 0 464.3 0.38 0 464.4 1.59 1 464.5 4.41 4 464.6 8.39 8 464.7 13.5 13 464.8 21.55 21 464.9 35.1 35 465.0 53.67 53 465.1 72.91 72 465.2 88.5 88 465.3 98.48 98 465.4 100.0 99 465.5 88.01 87 465.6 61.61 61 465.7 29.81 29 465.8 5.97 5 465.9 0.01 0 //