ACCESSION: MSBNK-RIKEN_NPDepo-NGA02262
RECORD_TITLE: 20-Hydroxyecdysone 20,22-acetonide; 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: 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$SPLASH: splash10-0002-0000950000-7deb8795803ce672d343
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  426.7 2.66 2
  426.8 3.8 3
  426.9 5.33 5
  427.0 7.37 7
  427.1 9.62 9
  427.2 11.4 11
  427.3 12.12 12
  427.4 11.55 11
  427.5 9.56 9
  427.6 6.35 6
  427.7 2.88 2
  444.4 1.36 1
  444.5 3.29 3
  444.6 6.75 6
  444.7 12.43 12
  444.8 22.38 22
  444.9 38.88 38
  445.0 60.72 60
  445.1 82.02 81
  445.2 96.21 96
  445.3 100.0 99
  445.4 92.54 92
  445.5 73.73 73
  445.6 46.78 46
  445.7 20.16 20
  445.8 2.68 2
  462.8 1.21 1
  462.9 2.61 2
  463.0 4.06 4
  463.1 4.78 4
  463.2 4.37 4
  463.3 3.23 3
  502.5 0.62 0
  502.6 1.77 1
  502.7 4.34 4
  502.8 8.74 8
  502.9 14.71 14
  503.0 21.2 21
  503.1 27.09 27
  503.2 31.82 31
  503.3 34.97 34
  503.4 35.35 35
  503.5 31.13 31
  503.6 22.0 21
  503.7 10.9 10
  503.8 2.37 2
  520.6 2.74 2
  520.7 3.91 3
  520.8 6.48 6
  520.9 11.34 11
  521.0 17.92 17
  521.1 23.97 23
  521.2 27.44 27
  521.3 28.54 28
  521.4 28.28 28
  521.5 25.84 25
  521.6 19.55 19
  521.7 10.5 10
  521.8 2.75 2
//