ACCESSION: MSBNK-RIKEN_NPDepo-NGA02261
RECORD_TITLE: 20-Hydroxyecdysone 20,22-acetonide; 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: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: 20-Hydroxyecdysone 20,22-acetonide
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₃₀H₄₈O₇
CH$EXACT_MASS: 520.7129
CH$SMILES: CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22-,23-,24+,27+,28+,29+,30+/m0/s1
CH$LINK: CAS 22798-96-5
CH$LINK: CHEMSPIDER 9235547
CH$LINK: INCHIKEY GXNNYSDWRVKVJY-VUYJMULXSA-N
CH$LINK: PUBCHEM CID:11060391

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$SPLASH: splash10-00di-0000490000-3ead8597e4fc9a2250fd
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  426.9 2.62 2
  427.0 3.67 3
  427.1 4.76 4
  427.2 5.57 5
  427.3 5.79 5
  427.4 5.18 5
  427.5 3.69 3
  427.6 1.81 1
  444.4 0.67 0
  444.5 2.03 2
  444.6 4.45 4
  444.7 7.8 7
  444.8 12.9 12
  444.9 21.43 21
  445.0 33.83 33
  445.1 47.19 47
  445.2 56.71 56
  445.3 59.15 59
  445.4 54.27 54
  445.5 43.35 43
  445.6 28.43 28
  445.7 13.25 13
  445.8 2.43 2
  502.5 0.85 0
  502.6 2.0 1
  502.7 3.58 3
  502.8 5.62 5
  502.9 8.3 8
  503.0 11.64 11
  503.1 15.04 15
  503.2 17.9 17
  503.3 20.12 20
  503.4 21.27 21
  503.5 19.83 19
  503.6 14.7 14
  503.7 7.47 7
  503.8 1.58 1
  520.4 1.2 1
  520.5 2.15 2
  520.6 4.44 4
  520.7 9.22 9
  520.8 17.61 17
  520.9 30.12 30
  521.0 46.05 46
  521.1 63.57 63
  521.2 80.46 80
  521.3 94.08 93
  521.4 100.0 99
  521.5 92.34 92
  521.6 68.98 68
  521.7 37.09 37
  521.8 10.12 10
  521.9 0.0 0
//