ACCESSION: MSBNK-RIKEN_NPDepo-NGA03471
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03di-0000930000-deb481cdfb58d0e64b3d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  158.5 0.75 0
  158.6 2.51 2
  158.7 5.14 5
  158.8 7.77 7
  158.9 9.65 9
  159.0 10.74 10
  159.1 11.31 11
  159.2 10.86 10
  159.3 8.52 8
  159.4 4.68 4
  159.5 1.21 1
  462.4 1.26 1
  462.5 2.47 2
  462.6 6.56 6
  462.7 15.98 15
  462.8 33.42 33
  462.9 57.75 57
  463.0 81.59 81
  463.1 96.28 96
  463.2 100.0 99
  463.3 97.92 97
  463.4 93.15 93
  463.5 81.33 81
  463.6 58.11 58
  463.7 28.89 28
  463.8 6.14 6
  463.9 0.0 0
  508.5 1.64 1
  508.6 4.01 4
  508.7 8.19 8
  508.8 13.7 13
  508.9 19.16 19
  509.0 23.24 23
  509.1 25.77 25
  509.2 28.02 27
  509.3 31.2 31
  509.4 33.77 33
  509.5 31.57 31
  509.6 22.52 22
  509.7 10.43 10
  509.8 2.23 2
//