ACCESSION: MSBNK-RIKEN_NPDepo-NGA00827
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-006t-0005900000-595088e939cfe2b07d4c
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  164.6 1.71 1
  164.7 3.01 3
  164.8 5.36 5
  164.9 8.38 8
  165.0 10.85 10
  165.1 11.4 11
  165.2 9.51 9
  165.3 6.06 6
  165.4 2.71 2
  302.6 1.69 1
  302.7 3.35 3
  302.8 4.86 4
  302.9 6.17 6
  303.0 8.0 7
  303.1 10.66 10
  303.2 12.96 12
  303.3 12.93 12
  303.4 9.85 9
  303.5 5.21 5
  303.6 1.44 1
  370.2 0.83 0
  370.3 2.43 2
  370.4 5.16 5
  370.5 8.04 8
  370.6 10.37 10
  370.7 13.84 13
  370.8 22.57 22
  370.9 39.39 39
  371.0 61.01 60
  371.1 78.84 78
  371.2 85.55 85
  371.3 79.36 79
  371.4 62.6 62
  371.5 39.64 39
  371.6 17.2 17
  371.7 2.51 2
  408.8 1.37 1
  408.9 2.54 2
  409.0 3.71 3
  409.1 4.34 4
  409.2 4.41 4
  409.3 4.4 4
  409.4 4.34 4
  409.5 3.66 3
  409.6 2.22 2
  426.6 1.67 1
  426.7 3.12 3
  426.8 7.0 6
  426.9 13.62 13
  427.0 20.76 20
  427.1 25.04 25
  427.2 25.12 25
  427.3 22.45 22
  427.4 18.57 18
  427.5 13.49 13
  427.6 7.4 7
  427.7 2.16 2
  444.3 0.49 0
  444.4 2.02 2
  444.5 5.22 5
  444.6 9.69 9
  444.7 15.55 15
  444.8 24.51 24
  444.9 38.31 38
  445.0 56.28 56
  445.1 75.4 75
  445.2 91.62 91
  445.3 100.0 99
  445.4 95.07 94
  445.5 74.65 74
  445.6 44.3 44
  445.7 15.93 15
  445.8 0.52 0
  462.6 1.33 1
  462.7 3.01 3
  462.8 6.05 6
  462.9 10.01 9
  463.0 14.55 14
  463.1 18.86 18
  463.2 21.37 21
  463.3 21.02 20
  463.4 18.28 18
  463.5 14.08 14
  463.6 8.87 8
  463.7 3.64 3
  480.6 1.56 1
  480.7 2.67 2
  480.8 4.66 4
  480.9 7.08 7
  481.0 9.16 9
  481.1 10.73 10
  481.2 12.2 12
  481.3 13.58 13
  481.4 13.81 13
  481.5 11.62 11
  481.6 7.19 7
  481.7 2.56 2
//