ACCESSION: MSBNK-RIKEN_NPDepo-NGA03942
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; 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: 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$SPLASH: splash10-004i-0000930000-7d42f1f2463a9fc049b3
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  318.6 0.98 0
  318.7 2.08 2
  318.8 3.71 3
  318.9 5.1 5
  319.0 5.47 5
  319.1 4.69 4
  319.2 3.27 3
  319.3 1.81 1
  478.3 0.45 0
  478.4 1.37 1
  478.5 4.34 4
  478.6 10.95 10
  478.7 22.05 22
  478.8 36.77 36
  478.9 53.39 53
  479.0 69.9 69
  479.1 83.56 83
  479.2 92.53 92
  479.3 97.95 97
  479.4 99.99 99
  479.5 92.31 92
  479.6 68.38 68
  479.7 34.15 34
  479.8 6.19 6
  479.9 0.0 0
  524.4 0.41 0
  524.5 1.72 1
  524.6 3.93 3
  524.7 6.9 6
  524.8 11.14 11
  524.9 17.29 17
  525.0 25.42 25
  525.1 34.49 34
  525.2 42.42 42
  525.3 46.74 46
  525.4 45.27 45
  525.5 37.12 37
  525.6 23.95 23
  525.7 10.45 10
  525.8 2.23 2
//