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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03469

2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03469
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0pb9-0906400000-f6302db688ec89466acb
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  82.4 1.96 1
  82.5 3.58 3
  82.6 6.73 6
  82.7 10.83 10
  82.8 13.71 13
  82.9 13.38 13
  83.0 9.95 9
  83.1 5.47 5
  83.2 2.09 2
  158.2 0.45 0
  158.3 1.38 1
  158.4 5.32 5
  158.5 13.12 13
  158.6 25.07 25
  158.7 40.52 40
  158.8 58.69 58
  158.9 76.94 76
  159.0 91.51 91
  159.1 99.97 99
  159.2 99.84 99
  159.3 86.38 86
  159.4 58.31 58
  159.5 25.24 25
  159.6 2.32 2
  302.4 0.82 0
  302.5 2.32 2
  302.6 9.19 9
  302.7 24.58 24
  302.8 43.75 43
  302.9 59.12 59
  303.0 67.75 67
  303.1 70.97 70
  303.2 67.88 67
  303.3 56.1 56
  303.4 37.87 37
  303.5 19.71 19
  303.6 6.68 6
  303.7 0.98 0
  462.2 0.79 0
  462.3 2.62 2
  462.4 5.89 5
  462.5 9.66 9
  462.6 13.03 13
  462.7 15.95 15
  462.8 19.05 19
  462.9 23.89 23
  463.0 31.68 31
  463.1 40.06 40
  463.2 45.39 45
  463.3 45.5 45
  463.4 40.14 40
  463.5 29.39 29
  463.6 15.55 15
  463.7 3.99 3
//

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