ACCESSION: MSBNK-RIKEN_NPDepo-NGA04396
RECORD_TITLE: Crustecdysone; 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$NAME: Crustecdysone
CH$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$SPLASH: splash10-004i-0000590000-3157aadbfc17e2506273
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  478.4 1.65 1
  478.5 3.09 3
  478.6 7.46 7
  478.7 16.0 15
  478.8 27.99 27
  478.9 41.11 41
  479.0 52.38 52
  479.1 59.59 59
  479.2 63.48 63
  479.3 66.91 66
  479.4 69.11 69
  479.5 63.36 63
  479.6 45.2 45
  479.7 21.01 20
  479.8 2.89 2
  524.3 0.29 0
  524.4 1.63 1
  524.5 7.12 7
  524.6 17.02 17
  524.7 31.17 31
  524.8 48.71 48
  524.9 67.05 66
  525.0 82.15 82
  525.1 91.48 91
  525.2 96.5 96
  525.3 99.99 99
  525.4 99.94 99
  525.5 88.94 88
  525.6 63.16 63
  525.7 30.55 30
  525.8 5.59 5
  525.9 0.0 0
//