ACCESSION: MSBNK-RIKEN_NPDepo-NGA00022
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: SubCategory_DNP: : The sterols, Cholestanes

CH$NAME: 2-Deoxycrustecdysone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₆
CH$EXACT_MASS: 464.6481
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
CH$LINK: PUBCHEM CID:9956106

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$SPLASH: splash10-0a6r-0005900000-078e3f5500f2a433cf45
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  286.7 1.2 1
  286.8 3.52 3
  286.9 6.56 6
  287.0 8.85 8
  287.1 9.68 9
  287.2 9.58 9
  287.3 8.79 8
  287.4 6.75 6
  287.5 3.59 3
  354.4 1.15 1
  354.5 3.05 3
  354.6 6.11 6
  354.7 11.14 11
  354.8 20.5 20
  354.9 36.62 36
  355.0 58.69 58
  355.1 81.29 81
  355.2 97.03 96
  355.3 100.0 99
  355.4 87.58 87
  355.5 61.96 61
  355.6 31.51 31
  355.7 7.59 7
  355.8 0.0 0
  410.7 2.0 1
  410.8 3.99 3
  410.9 7.97 7
  411.0 12.94 12
  411.1 16.94 16
  411.2 19.05 19
  411.3 19.59 19
  411.4 18.52 18
  411.5 15.0 14
  411.6 9.27 9
  411.7 3.53 3
  428.5 3.32 3
  428.6 4.57 4
  428.7 6.32 6
  428.8 11.32 11
  428.9 23.37 23
  429.0 42.74 42
  429.1 63.82 63
  429.2 78.89 78
  429.3 83.69 83
  429.4 78.16 78
  429.5 63.47 63
  429.6 41.83 41
  429.7 19.09 19
  429.8 3.57 3
  446.6 3.17 3
  446.7 3.87 3
  446.8 5.33 5
  446.9 8.77 8
  447.0 13.84 13
  447.1 18.62 18
  447.2 21.52 21
  447.3 22.21 22
  447.4 20.52 20
  447.5 15.93 15
  447.6 9.18 9
  447.7 2.96 2
  464.7 2.44 2
  464.8 3.92 3
  464.9 6.75 6
  465.0 10.62 10
  465.1 14.34 14
  465.2 17.0 16
  465.3 18.3 18
  465.4 17.66 17
  465.5 14.28 14
  465.6 8.72 8
  465.7 3.34 3
//