ACCESSION: MSBNK-RIKEN_NPDepo-NGA00825
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-01b9-2914100000-e9919cfe62e84eaa5485
PK$NUM_PEAK: 340
PK$PEAK: m/z int. rel.int.
  68.3 1.66 1
  68.4 2.86 2
  68.5 4.35 4
  68.6 6.27 6
  68.7 8.91 8
  68.8 11.46 11
  68.9 12.46 12
  69.0 12.1 12
  69.1 12.24 12
  69.2 13.07 13
  69.3 12.09 12
  69.4 7.98 7
  69.5 3.02 3
  80.4 2.2 2
  80.5 3.7 3
  80.6 6.22 6
  80.7 9.2 9
  80.8 11.29 11
  80.9 11.89 11
  81.0 11.76 11
  81.1 11.47 11
  81.2 10.14 10
  81.3 6.97 6
  81.4 3.1 3
  96.4 0.95 0
  96.5 2.77 2
  96.6 5.53 5
  96.7 7.98 7
  96.8 8.9 8
  96.9 8.21 8
  97.0 7.03 7
  97.1 6.27 6
  97.2 5.76 5
  97.3 4.76 4
  97.4 3.08 3
  98.5 0.84 0
  98.6 2.25 2
  98.7 4.76 4
  98.8 7.3 7
  98.9 8.84 8
  99.0 9.39 9
  99.1 9.6 9
  99.2 9.51 9
  99.3 8.4 8
  99.4 6.01 6
  99.5 3.11 3
  106.6 2.03 2
  106.7 4.36 4
  106.8 7.71 7
  106.9 10.56 10
  107.0 11.53 11
  107.1 10.29 10
  107.2 7.68 7
  107.3 4.93 4
  107.4 2.77 2
  122.5 1.56 1
  122.6 3.1 3
  122.7 5.92 5
  122.8 9.39 9
  122.9 12.03 12
  123.0 12.48 12
  123.1 10.58 10
  123.2 7.42 7
  123.3 4.4 4
  123.4 2.32 2
  124.3 1.55 1
  124.4 2.62 2
  124.5 4.04 4
  124.6 5.63 5
  124.7 7.17 7
  124.8 8.73 8
  124.9 10.78 10
  125.0 13.37 13
  125.1 15.13 15
  125.2 14.09 14
  125.3 9.91 9
  125.4 4.69 4
  125.5 1.02 1
  134.7 2.19 2
  134.8 3.26 3
  134.9 4.58 4
  135.0 5.94 5
  135.1 6.8 6
  135.2 6.56 6
  135.3 5.15 5
  135.4 3.22 3
  144.9 3.06 3
  145.0 4.0 3
  145.1 5.25 5
  145.2 6.25 6
  145.3 6.1 6
  145.4 4.58 4
  145.5 2.45 2
  146.8 1.46 1
  146.9 3.49 3
  147.0 5.64 5
  147.1 6.5 6
  147.2 5.41 5
  147.3 3.16 3
  148.5 1.4 1
  148.6 2.65 2
  148.7 4.05 4
  148.8 4.93 4
  148.9 4.92 4
  149.0 4.35 4
  149.1 4.07 4
  149.2 4.56 4
  149.3 5.31 5
  149.4 5.18 5
  149.5 3.68 3
  149.6 1.66 1
  158.7 2.0 1
  158.8 3.12 3
  158.9 4.51 4
  159.0 5.84 5
  159.1 6.48 6
  159.2 5.98 5
  159.3 4.43 4
  159.4 2.51 2
  160.6 1.88 1
  160.7 2.84 2
  160.8 4.03 4
  160.9 5.87 5
  161.0 8.25 8
  161.1 9.75 9
  161.2 8.79 8
  161.3 5.69 5
  161.4 2.4 2
  164.3 1.91 1
  164.4 3.8 3
  164.5 7.52 7
  164.6 14.6 14
  164.7 26.43 26
  164.8 42.73 42
  164.9 61.24 61
  165.0 78.97 78
  165.1 93.01 92
  165.2 99.98 99
  165.3 95.55 95
  165.4 76.74 76
  165.5 47.02 46
  165.6 17.54 17
  165.7 0.69 0
  170.6 1.64 1
  170.7 3.15 3
  170.8 4.54 4
  170.9 4.97 4
  171.0 4.23 4
  171.1 2.88 2
  172.5 2.28 2
  172.6 3.53 3
  172.7 5.19 5
  172.8 7.27 7
  172.9 9.33 9
  173.0 10.59 10
  173.1 10.48 10
  173.2 8.99 8
  173.3 6.65 6
  173.4 4.03 4
  173.5 1.97 1
  174.9 1.66 1
  175.0 3.36 3
  175.1 5.23 5
  175.2 5.66 5
  175.3 4.2 4
  175.4 2.01 2
  186.5 1.47 1
  186.6 2.85 2
  186.7 4.85 4
  186.8 7.34 7
  186.9 9.87 9
  187.0 11.49 11
  187.1 11.14 11
  187.2 8.69 8
  187.3 5.31 5
  187.4 2.49 2
  188.4 1.11 1
  188.5 2.92 2
  188.6 5.06 5
  188.7 6.08 6
  188.8 5.33 5
  188.9 3.68 3
  190.4 2.05 2
  190.5 3.3 3
  190.6 4.53 4
  190.7 5.93 5
  190.8 7.6 7
  190.9 9.06 9
  191.0 9.43 9
  191.1 8.16 8
  191.2 5.56 5
  191.3 2.72 2
  196.8 0.84 0
  196.9 1.95 1
  197.0 4.12 4
  197.1 6.5 6
  197.2 7.48 7
  197.3 6.13 6
  197.4 3.35 3
  204.7 1.03 1
  204.8 2.32 2
  204.9 4.08 4
  205.0 5.24 5
  205.1 4.82 4
  205.2 3.07 3
  212.6 1.72 1
  212.7 3.49 3
  212.8 5.04 5
  212.9 5.33 5
  213.0 4.23 4
  224.6 1.33 1
  224.7 2.89 2
  224.8 4.35 4
  224.9 4.73 4
  225.0 3.82 3
  242.7 0.84 0
  242.8 2.02 2
  242.9 3.9 3
  243.0 5.69 5
  243.1 6.04 6
  243.2 4.43 4
  243.3 2.01 2
  248.5 1.58 1
  248.6 2.79 2
  248.7 3.89 3
  248.8 4.88 4
  248.9 5.89 5
  249.0 6.81 6
  249.1 7.54 7
  249.2 7.82 7
  249.3 7.04 7
  249.4 4.91 4
  249.5 2.26 2
  264.6 1.75 1
  264.7 2.9 2
  264.8 3.86 3
  264.9 4.88 4
  265.0 6.52 6
  265.1 8.28 8
  265.2 8.53 8
  265.3 6.43 6
  265.4 3.21 3
  282.6 1.97 1
  282.7 3.21 3
  282.8 5.38 5
  282.9 7.46 7
  283.0 8.45 8
  283.1 8.61 8
  283.2 8.77 8
  283.3 8.47 8
  283.4 6.53 6
  283.5 3.31 3
  284.9 1.74 1
  285.0 3.34 3
  285.1 4.92 4
  285.2 5.37 5
  285.3 4.15 4
  285.4 2.08 2
  294.7 1.69 1
  294.8 2.9 2
  294.9 4.58 4
  295.0 6.52 6
  295.1 7.68 7
  295.2 6.88 6
  295.3 4.36 4
  295.4 1.73 1
  300.6 1.28 1
  300.7 3.78 3
  300.8 7.85 7
  300.9 11.84 11
  301.0 14.28 14
  301.1 15.06 15
  301.2 14.77 14
  301.3 13.19 13
  301.4 9.72 9
  301.5 5.14 5
  301.6 1.53 1
  302.6 0.98 0
  302.7 2.07 2
  302.8 3.76 3
  302.9 5.82 5
  303.0 7.63 7
  303.1 8.15 8
  303.2 6.76 6
  303.3 4.12 4
  303.4 1.7 1
  318.7 1.69 1
  318.8 3.03 3
  318.9 4.57 4
  319.0 6.24 6
  319.1 7.84 7
  319.2 8.38 8
  319.3 6.82 6
  319.4 3.69 3
  330.6 0.57 0
  330.7 2.18 2
  330.8 4.99 4
  330.9 7.84 7
  331.0 9.11 9
  331.1 8.28 8
  331.2 6.19 6
  331.3 3.94 3
  331.4 2.12 2
  370.4 3.16 3
  370.5 4.18 4
  370.6 5.6 5
  370.7 8.94 8
  370.8 16.66 16
  370.9 28.99 28
  371.0 42.21 42
  371.1 52.74 52
  371.2 60.82 60
  371.3 65.99 65
  371.4 62.54 62
  371.5 45.92 45
  371.6 22.11 22
  371.7 3.69 3
  426.6 1.85 1
  426.7 3.55 3
  426.8 5.84 5
  426.9 8.54 8
  427.0 10.71 10
  427.1 11.65 11
  427.2 12.16 12
  427.3 13.26 13
  427.4 13.74 13
  427.5 11.35 11
  427.6 6.41 6
  427.7 1.88 1
  444.7 1.29 1
  444.8 2.93 2
  444.9 6.92 6
  445.0 11.92 11
  445.1 16.04 16
  445.2 18.59 18
  445.3 19.48 19
  445.4 17.69 17
  445.5 12.58 12
  445.6 6.04 6
  445.7 1.64 1
//