ACCESSION: MSBNK-RIKEN_NPDepo-NGA00021
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0690-0003900000-c47034e7a15271585020
PK$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
//