ACCESSION: MSBNK-RIKEN_NPDepo-NGA04394
RECORD_TITLE: Crustecdysone; 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$NAME: Crustecdysone
CH$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$SPLASH: splash10-004i-0100900000-f50a936f4b66c05b079b
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  158.4 1.4 1
  158.5 2.93 2
  158.6 4.72 4
  158.7 6.95 6
  158.8 10.28 10
  158.9 14.37 14
  159.0 17.05 17
  159.1 16.34 16
  159.2 12.63 12
  159.3 7.99 7
  159.4 4.21 4
  159.5 1.52 1
  319.0 4.79 4
  319.1 6.46 6
  319.2 8.27 8
  319.3 8.36 8
  319.4 6.21 6
  319.5 3.26 3
  478.3 0.36 0
  478.4 2.98 2
  478.5 9.22 9
  478.6 20.5 20
  478.7 36.36 36
  478.8 55.2 55
  478.9 74.84 74
  479.0 91.44 91
  479.1 99.99 99
  479.2 99.84 99
  479.3 97.5 97
  479.4 97.04 96
  479.5 90.56 90
  479.6 67.75 67
  479.7 33.48 33
  479.8 5.68 5
  479.9 0.0 0
  524.4 0.9 0
  524.5 2.83 2
  524.6 5.63 5
  524.7 7.94 7
  524.8 8.28 8
  524.9 6.76 6
  525.0 5.29 5
  525.1 5.85 5
  525.2 8.63 8
  525.3 11.68 11
  525.4 12.29 12
  525.5 9.31 9
  525.6 4.43 4
  525.7 0.7 0
//