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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00023

2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00023
RECORD_TITLE: 2-Deoxycrustecdysone; 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: 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$SPLASH: splash10-0a6r-0107900000-073f3c77c772d669ffa8
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  164.5 1.03 1
  164.6 2.57 2
  164.7 5.62 5
  164.8 10.06 10
  164.9 14.48 14
  165.0 17.39 17
  165.1 18.98 18
  165.2 20.2 20
  165.3 20.03 20
  165.4 16.19 16
  165.5 9.0 8
  165.6 2.24 2
  286.7 1.23 1
  286.8 3.28 3
  286.9 6.3 6
  287.0 9.53 9
  287.1 11.86 11
  287.2 12.33 12
  287.3 10.63 10
  287.4 7.32 7
  287.5 3.71 3
  354.3 1.47 1
  354.4 3.68 3
  354.5 6.47 6
  354.6 9.8 9
  354.7 16.0 15
  354.8 28.86 28
  354.9 49.13 49
  355.0 72.19 72
  355.1 90.97 90
  355.2 100.0 99
  355.3 96.61 96
  355.4 80.68 80
  355.5 55.43 55
  355.6 28.08 28
  355.7 7.26 7
  355.8 0.13 0
  393.0 3.98 3
  393.1 5.17 5
  393.2 6.51 6
  393.3 7.43 7
  393.4 7.15 7
  393.5 5.34 5
  393.6 2.7 2
  410.6 2.07 2
  410.7 3.15 3
  410.8 5.77 5
  410.9 10.76 10
  411.0 17.29 17
  411.1 23.43 23
  411.2 27.8 27
  411.3 29.65 29
  411.4 27.9 27
  411.5 21.69 21
  411.6 12.48 12
  411.7 4.19 4
  428.4 1.38 1
  428.5 2.61 2
  428.6 4.26 4
  428.7 7.97 7
  428.8 16.63 16
  428.9 31.7 31
  429.0 50.53 50
  429.1 67.67 67
  429.2 79.34 79
  429.3 84.98 84
  429.4 83.44 83
  429.5 70.87 70
  429.6 46.7 46
  429.7 19.45 19
  429.8 1.38 1
  446.8 2.71 2
  446.9 5.02 5
  447.0 7.96 7
  447.1 10.24 10
  447.2 11.05 11
  447.3 10.31 10
  447.4 8.24 8
  447.5 5.29 5
  447.6 2.36 2
//

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