ACCESSION: MSBNK-RIKEN_NPDepo-NGA02263
RECORD_TITLE: 20-Hydroxyecdysone 20,22-acetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0002-0100920000-bf90e911ab81a3296cc4
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  164.5 1.9 1
  164.6 3.36 3
  164.7 5.27 5
  164.8 7.86 7
  164.9 11.06 11
  165.0 13.96 13
  165.1 15.33 15
  165.2 14.61 14
  165.3 12.14 12
  165.4 8.56 8
  165.5 4.64 4
  165.6 1.43 1
  300.8 1.45 1
  300.9 2.78 2
  301.0 4.13 4
  301.1 4.66 4
  301.2 3.87 3
  301.3 2.19 2
  370.8 2.2 2
  370.9 3.58 3
  371.0 5.3 5
  371.1 6.79 6
  371.2 7.23 7
  371.3 6.19 6
  371.4 4.12 4
  371.5 1.98 1
  408.9 1.8 1
  409.0 3.35 3
  409.1 5.41 5
  409.2 7.02 7
  409.3 7.41 7
  409.4 6.37 6
  409.5 4.28 4
  409.6 1.99 1
  426.5 1.89 1
  426.6 3.36 3
  426.7 5.22 5
  426.8 7.55 7
  426.9 10.56 10
  427.0 14.49 14
  427.1 19.08 19
  427.2 23.17 23
  427.3 25.03 25
  427.4 23.15 23
  427.5 17.3 17
  427.6 9.38 9
  427.7 2.66 2
  444.3 0.4 0
  444.4 1.99 1
  444.5 4.87 4
  444.6 9.16 9
  444.7 15.49 15
  444.8 25.63 25
  444.9 41.04 40
  445.0 60.25 60
  445.1 78.92 78
  445.2 92.94 92
  445.3 100.0 99
  445.4 97.52 97
  445.5 82.25 82
  445.6 55.15 55
  445.7 25.17 25
  445.8 4.06 4
  502.5 1.06 1
  502.6 2.33 2
  502.7 4.39 4
  502.8 7.36 7
  502.9 11.63 11
  503.0 17.3 17
  503.1 23.3 23
  503.2 27.21 27
  503.3 27.43 27
  503.4 25.04 25
  503.5 21.93 21
  503.6 17.93 17
  503.7 11.87 11
  503.8 4.97 4
  503.9 0.47 0
  520.9 3.04 3
  521.0 3.97 3
  521.1 5.43 5
  521.2 7.08 7
  521.3 7.93 7
  521.4 7.31 7
  521.5 5.41 5
  521.6 3.04 3
//