ACCESSION: MSBNK-RIKEN_NPDepo-NGA04395
RECORD_TITLE: Crustecdysone; 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$NAME: Crustecdysone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₇
CH$EXACT_MASS: 480.6475
CH$SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
CH$LINK: CAS 5289-74-7
CH$LINK: CHEMSPIDER 4573597
CH$LINK: INCHIKEY NKDFYOWSKOHCCO-YPVLXUMRSA-N
CH$LINK: COMPTOX DTXSID5040388
CH$LINK: PUBCHEM CID:5459840

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$SPLASH: splash10-004i-0000930000-8cc88962e212939a13a4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  158.8 2.81 2
  158.9 3.75 3
  159.0 5.35 5
  159.1 7.14 7
  159.2 7.5 7
  159.3 5.53 5
  159.4 2.46 2
  478.3 0.28 0
  478.4 2.42 2
  478.5 7.59 7
  478.6 15.24 15
  478.7 25.18 25
  478.8 39.76 39
  478.9 61.39 61
  479.0 85.31 85
  479.1 99.99 99
  479.2 99.94 99
  479.3 93.1 93
  479.4 88.72 88
  479.5 82.91 82
  479.6 65.24 65
  479.7 36.59 36
  479.8 10.49 10
  479.9 0.0 0
  524.3 0.66 0
  524.4 1.78 1
  524.5 4.28 4
  524.6 8.97 8
  524.7 15.15 15
  524.8 20.72 20
  524.9 24.83 24
  525.0 29.26 29
  525.1 35.89 35
  525.2 43.68 43
  525.3 49.02 48
  525.4 47.96 47
  525.5 38.65 38
  525.6 23.5 23
  525.7 8.76 8
  525.8 1.28 1
//