ACCESSION: MSBNK-RIKEN_NPDepo-NGA00828
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001j-0003900000-47827da4f2b6692c13be
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  302.6 3.09 3
  302.7 4.42 4
  302.8 6.12 6
  302.9 8.32 8
  303.0 11.11 11
  303.1 13.8 13
  303.2 14.89 14
  303.3 13.46 13
  303.4 10.02 10
  303.5 5.83 5
  303.6 2.28 2
  370.4 2.2 2
  370.5 3.44 3
  370.6 5.6 5
  370.7 10.45 10
  370.8 19.89 19
  370.9 33.52 33
  371.0 48.6 48
  371.1 62.83 62
  371.2 74.86 74
  371.3 81.12 81
  371.4 75.35 75
  371.5 55.15 55
  371.6 27.85 27
  371.7 6.08 6
  371.8 0.0 0
  426.7 3.32 3
  426.8 5.52 5
  426.9 9.85 9
  427.0 15.6 15
  427.1 20.33 20
  427.2 21.83 21
  427.3 20.09 20
  427.4 16.48 16
  427.5 11.87 11
  427.6 6.71 6
  427.7 2.24 2
  444.3 1.03 1
  444.4 2.45 2
  444.5 4.27 4
  444.6 6.09 6
  444.7 9.71 9
  444.8 18.11 18
  444.9 33.77 33
  445.0 55.39 55
  445.1 77.53 77
  445.2 93.78 93
  445.3 100.0 99
  445.4 94.11 94
  445.5 75.13 75
  445.6 46.32 46
  445.7 17.65 17
  445.8 0.3 0
  462.5 2.35 2
  462.6 4.07 4
  462.7 6.24 6
  462.8 8.74 8
  462.9 11.81 11
  463.0 15.43 15
  463.1 19.35 19
  463.2 23.93 23
  463.3 29.1 29
  463.4 32.13 32
  463.5 29.01 28
  463.6 19.39 19
  463.7 8.17 8
  463.8 1.34 1
  480.4 2.91 2
  480.5 4.11 4
  480.6 6.93 6
  480.7 13.1 13
  480.8 25.26 25
  480.9 44.09 44
  481.0 65.53 65
  481.1 83.36 83
  481.2 94.43 94
  481.3 99.0 98
  481.4 96.25 96
  481.5 82.81 82
  481.6 57.97 57
  481.7 28.7 28
  481.8 6.22 6
  481.9 0.01 0
//