ACCESSION: MSBNK-RIKEN_NPDepo-NGA03941
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; 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: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₇
CH$EXACT_MASS: 480.6475
CH$SMILES: CC(C)(O)CC[C@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$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 238902
CH$LINK: INCHIKEY NKDFYOWSKOHCCO-XSFZOHFFSA-N

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$SPLASH: splash10-004i-0000690000-c6dd61981b665d7eba75
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  478.4 0.77 0
  478.5 2.2 2
  478.6 6.17 6
  478.7 13.8 13
  478.8 25.33 25
  478.9 38.07 38
  479.0 47.4 47
  479.1 51.62 51
  479.2 54.54 54
  479.3 60.8 60
  479.4 68.39 68
  479.5 68.5 68
  479.6 54.55 54
  479.7 30.64 30
  479.8 9.17 9
  479.9 0.16 0
  524.2 0.26 0
  524.3 1.61 1
  524.4 4.24 4
  524.5 7.95 7
  524.6 12.91 12
  524.7 20.92 20
  524.8 34.2 34
  524.9 51.65 51
  525.0 68.26 68
  525.1 80.22 80
  525.2 89.17 89
  525.3 97.53 97
  525.4 99.99 99
  525.5 86.14 86
  525.6 54.84 54
  525.7 20.37 20
  525.8 1.31 1
//