ACCESSION: MSBNK-RIKEN_NPDepo-NGA02799
RECORD_TITLE: 9(11)-dehydrohecogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Sapogenins

CH$NAME: 9(11)-dehydrohecogenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₀O₄
CH$EXACT_MASS: 428.6175
CH$SMILES: CC1CC[C@@]2(OC1)OC1CC3C4CC[C@H]5CC(O)CC[C@]5(C)C4=CC(=O)[C@]3(C)C1[C@@H]2C
CH$IUPAC: InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15?,16-,17-,18?,19?,21?,22?,24?,25-,26+,27+/m0/s1
CH$LINK: CAS 3514-26-9
CH$LINK: CHEMSPIDER 4954026
CH$LINK: INCHIKEY YLZUMNXGXFXZNQ-YQFCHWDISA-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$SPLASH: splash10-03fr-0124900000-1599af8bc1753962fabb
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  124.9 3.2 3
  125.0 4.58 4
  125.1 5.99 5
  125.2 6.76 6
  125.3 6.32 6
  125.4 4.56 4
  125.5 2.19 2
  164.8 2.54 2
  164.9 3.68 3
  165.0 4.89 4
  165.1 6.09 6
  165.2 6.91 6
  165.3 6.71 6
  165.4 5.12 5
  165.5 2.72 2
  180.7 1.99 1
  180.8 3.17 3
  180.9 4.72 4
  181.0 6.26 6
  181.1 7.12 7
  181.2 6.71 6
  181.3 5.19 5
  181.4 3.29 3
  182.6 1.79 1
  182.7 3.43 3
  182.8 5.47 5
  182.9 7.35 7
  183.0 8.73 8
  183.1 9.67 9
  183.2 9.93 9
  183.3 8.86 8
  183.4 6.28 6
  183.5 3.15 3
  228.6 1.68 1
  228.7 3.1 3
  228.8 5.7 5
  228.9 9.39 9
  229.0 13.1 13
  229.1 15.57 15
  229.2 16.15 16
  229.3 14.73 14
  229.4 11.42 11
  229.5 6.86 6
  229.6 2.58 2
  266.8 1.94 1
  266.9 3.56 3
  267.0 5.18 5
  267.1 5.98 5
  267.2 5.83 5
  267.3 5.04 5
  267.4 3.75 3
  267.5 2.08 2
  278.8 2.89 2
  278.9 4.18 4
  279.0 5.65 5
  279.1 6.82 6
  279.2 7.18 7
  279.3 6.4 6
  279.4 4.55 4
  279.5 2.33 2
  284.7 2.0 1
  284.8 3.29 3
  284.9 4.67 4
  285.0 6.14 6
  285.1 7.61 7
  285.2 8.59 8
  285.3 8.35 8
  285.4 6.55 6
  285.5 3.77 3
  296.5 1.45 1
  296.6 2.56 2
  296.7 4.06 4
  296.8 6.57 6
  296.9 10.24 10
  297.0 14.05 14
  297.1 16.62 16
  297.2 17.44 17
  297.3 16.79 16
  297.4 14.58 14
  297.5 10.52 10
  297.6 5.44 5
  297.7 1.27 1
  314.4 1.05 1
  314.5 3.27 3
  314.6 6.62 6
  314.7 11.21 11
  314.8 18.43 18
  314.9 29.9 29
  315.0 44.78 44
  315.1 59.14 59
  315.2 68.73 68
  315.3 71.02 70
  315.4 64.36 64
  315.5 48.31 48
  315.6 26.79 26
  315.7 8.01 8
  315.8 0.22 0
  392.5 1.66 1
  392.6 3.06 3
  392.7 5.14 5
  392.8 8.69 8
  392.9 14.3 14
  393.0 21.0 20
  393.1 26.66 26
  393.2 29.89 29
  393.3 30.7 30
  393.4 28.96 28
  393.5 23.67 23
  393.6 15.03 15
  393.7 5.99 5
  393.8 0.4 0
  410.4 1.38 1
  410.5 3.61 3
  410.6 7.3 7
  410.7 12.96 12
  410.8 22.32 22
  410.9 37.09 37
  411.0 56.42 56
  411.1 76.49 76
  411.2 92.54 92
  411.3 100.0 99
  411.4 94.91 94
  411.5 75.92 75
  411.6 47.6 47
  411.7 19.97 19
  411.8 2.77 2
  428.4 1.39 1
  428.5 3.14 3
  428.6 6.15 6
  428.7 11.46 11
  428.8 21.25 21
  428.9 37.18 37
  429.0 57.29 57
  429.1 76.08 76
  429.2 89.03 88
  429.3 95.38 95
  429.4 94.24 94
  429.5 81.51 81
  429.6 55.8 55
  429.7 25.4 25
  429.8 3.67 3
//