ACCESSION: MSBNK-RIKEN_NPDepo-NGA03470
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0101900000-84e01c2d177122084047
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  158.5 1.16 1
  158.6 3.02 3
  158.7 7.91 7
  158.8 16.31 16
  158.9 25.34 25
  159.0 30.55 30
  159.1 29.96 29
  159.2 24.72 24
  159.3 16.71 16
  159.4 8.0 7
  159.5 1.47 1
  302.4 1.15 1
  302.5 2.93 2
  302.6 5.05 5
  302.7 7.65 7
  302.8 11.1 11
  302.9 15.31 15
  303.0 18.47 18
  303.1 18.26 18
  303.2 14.23 14
  303.3 8.39 8
  303.4 3.47 3
  462.4 0.63 0
  462.5 3.79 3
  462.6 9.86 9
  462.7 17.5 17
  462.8 27.27 27
  462.9 42.95 42
  463.0 65.08 65
  463.1 85.83 85
  463.2 97.04 96
  463.3 100.0 99
  463.4 99.1 99
  463.5 90.13 90
  463.6 66.32 66
  463.7 33.35 33
  463.8 7.6 7
  463.9 0.0 0
  508.7 1.32 1
  508.8 2.69 2
  508.9 4.3 4
  509.0 5.52 5
  509.1 6.13 6
  509.2 6.58 6
  509.3 7.39 7
  509.4 7.94 7
  509.5 6.9 6
  509.6 4.15 4
  509.7 1.37 1
//