ACCESSION: MSBNK-RIKEN_NPDepo-NGA03472
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0a4i-0000690000-f437e499d1d1cfeab393
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  158.6 1.33 1
  158.7 2.56 2
  158.8 3.69 3
  158.9 4.37 4
  159.0 4.79 4
  159.1 5.34 5
  159.2 5.67 5
  159.3 4.83 4
  159.4 2.73 2
  462.3 0.31 0
  462.4 2.01 2
  462.5 5.7 5
  462.6 11.27 11
  462.7 18.56 18
  462.8 27.28 27
  462.9 36.79 36
  463.0 45.73 45
  463.1 53.11 53
  463.2 59.8 59
  463.3 67.16 67
  463.4 72.22 72
  463.5 67.24 67
  463.6 48.16 48
  463.7 22.36 22
  463.8 3.01 3
  508.3 1.1 1
  508.4 2.8 2
  508.5 5.39 5
  508.6 10.05 10
  508.7 19.05 19
  508.8 33.22 33
  508.9 49.9 49
  509.0 64.8 64
  509.1 75.81 75
  509.2 84.61 84
  509.3 93.61 93
  509.4 100.0 99
  509.5 94.29 94
  509.6 70.01 69
  509.7 34.91 34
  509.8 6.76 6
  509.9 0.0 0
//