ACCESSION: MSBNK-RIKEN_NPDepo-NGA02937
RECORD_TITLE: Neotigogenin; 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$NAME: Neotigogenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₃
CH$EXACT_MASS: 416.6499
CH$SMILES: CC1CC[C@@]2(OC1)OC1CC3C4CC[C@H]5CC(O)CC[C@]5(C)C4CC[C@]3(C)C1[C@@H]2C
CH$IUPAC: InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18-,19?,20?,21?,22?,23?,24?,25-,26-,27+/m0/s1
CH$LINK: CAS 470-01-9
CH$LINK: CHEMSPIDER 89907 190588
CH$LINK: INCHIKEY GMBQZIIUCVWOCD-IGLOFRDLSA-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$SPLASH: splash10-0229-1790000000-2619af1fb8a1e1056ca4
PK$NUM_PEAK: 264
PK$PEAK: m/z int. rel.int.
  68.3 0.68 0
  68.4 2.71 2
  68.5 6.35 6
  68.6 10.81 10
  68.7 14.24 14
  68.8 15.24 15
  68.9 14.55 14
  69.0 14.14 14
  69.1 14.27 14
  69.2 13.03 13
  69.3 9.27 9
  69.4 4.53 4
  69.5 1.16 1
  96.4 1.14 1
  96.5 2.35 2
  96.6 4.18 4
  96.7 6.07 6
  96.8 7.02 7
  96.9 6.52 6
  97.0 5.18 5
  97.1 4.01 4
  97.2 3.18 3
  97.3 2.22 2
  106.4 1.12 1
  106.5 2.41 2
  106.6 3.95 3
  106.7 4.6 4
  106.8 3.75 3
  106.9 2.26 2
  107.0 1.49 1
  107.1 1.78 1
  107.2 2.29 2
  107.3 2.18 2
  107.4 1.47 1
  107.5 0.7 0
  107.6 0.27 0
  107.7 0.17 0
  107.8 0.23 0
  107.9 0.3 0
  108.0 0.34 0
  108.1 0.34 0
  108.2 0.32 0
  108.3 0.31 0
  108.4 0.39 0
  108.5 0.57 0
  108.6 0.82 0
  108.7 1.03 1
  108.8 1.1 1
  108.9 1.0 0
  109.0 0.78 0
  109.1 0.54 0
  109.2 0.41 0
  109.3 0.41 0
  109.4 0.44 0
  109.5 0.43 0
  109.6 0.36 0
  109.7 0.29 0
  109.8 0.3 0
  109.9 0.35 0
  110.0 0.38 0
  110.1 0.37 0
  110.2 0.34 0
  110.3 0.33 0
  110.4 0.37 0
  110.5 0.44 0
  110.6 0.48 0
  110.7 0.44 0
  110.8 0.38 0
  110.9 0.34 0
  111.0 0.36 0
  111.1 0.38 0
  111.2 0.38 0
  111.3 0.36 0
  111.4 0.34 0
  111.5 0.32 0
  111.6 0.31 0
  111.7 0.32 0
  111.8 0.35 0
  111.9 0.37 0
  112.0 0.36 0
  112.1 0.33 0
  112.2 0.31 0
  112.3 0.32 0
  112.4 0.34 0
  112.5 0.36 0
  112.6 0.36 0
  112.7 0.34 0
  112.8 0.31 0
  112.9 0.29 0
  113.0 0.31 0
  113.1 0.34 0
  113.2 0.36 0
  113.3 0.37 0
  113.4 0.35 0
  113.5 0.34 0
  113.6 0.34 0
  113.7 0.36 0
  113.8 0.38 0
  113.9 0.38 0
  114.0 0.33 0
  114.1 0.28 0
  114.2 0.24 0
  114.3 0.28 0
  114.4 0.47 0
  114.5 0.86 0
  114.6 1.36 1
  114.7 1.72 1
  114.8 1.77 1
  114.9 1.67 1
  115.0 1.67 1
  115.1 1.72 1
  115.2 1.58 1
  115.3 1.15 1
  115.4 0.64 0
  115.5 0.32 0
  115.6 0.26 0
  115.7 0.32 0
  115.8 0.35 0
  115.9 0.33 0
  116.0 0.3 0
  116.1 0.31 0
  116.2 0.34 0
  116.3 0.38 0
  116.4 0.43 0
  116.5 0.48 0
  116.6 0.52 0
  116.7 0.5 0
  116.8 0.45 0
  116.9 0.42 0
  117.0 0.43 0
  117.1 0.43 0
  117.2 0.38 0
  117.3 0.33 0
  117.4 0.3 0
  117.5 0.32 0
  117.6 0.36 0
  117.7 0.38 0
  117.8 0.36 0
  117.9 0.32 0
  118.0 0.29 0
  118.1 0.3 0
  118.2 0.34 0
  118.3 0.37 0
  118.4 0.37 0
  118.5 0.33 0
  118.6 0.29 0
  118.7 0.41 0
  118.8 0.91 0
  118.9 1.72 1
  119.0 2.41 2
  119.1 2.5 2
  119.2 1.96 1
  119.3 1.18 1
  119.4 0.56 0
  119.5 0.28 0
  119.6 0.26 0
  119.7 0.3 0
  119.8 0.3 0
  119.9 0.27 0
  120.0 0.27 0
  120.1 0.3 0
  120.2 0.36 0
  120.3 0.5 0
  120.4 0.85 0
  120.5 1.53 1
  120.6 2.62 2
  120.7 3.96 3
  120.8 5.01 5
  120.9 5.01 5
  121.0 3.71 3
  121.1 1.82 1
  134.5 1.44 1
  134.6 2.73 2
  134.7 3.96 3
  134.8 4.7 4
  134.9 5.24 5
  135.0 5.94 5
  135.1 6.27 6
  135.2 5.35 5
  135.3 3.3 3
  144.6 1.65 1
  144.7 3.32 3
  144.8 4.96 4
  144.9 6.06 6
  145.0 6.72 6
  145.1 7.0 6
  145.2 6.51 6
  145.3 4.96 4
  145.4 2.84 2
  146.7 3.67 3
  146.8 5.05 5
  146.9 7.69 7
  147.0 10.89 10
  147.1 12.93 12
  147.2 12.21 12
  147.3 8.77 8
  147.4 4.59 4
  147.5 1.64 1
  158.5 1.09 1
  158.6 2.55 2
  158.7 5.05 5
  158.8 7.83 7
  158.9 9.56 9
  159.0 9.35 9
  159.1 7.5 7
  159.2 5.15 5
  159.3 3.23 3
  160.2 0.07 0
  160.3 0.81 0
  160.4 3.81 3
  160.5 9.25 9
  160.6 17.5 17
  160.7 29.68 29
  160.8 45.77 45
  160.9 62.11 62
  161.0 73.09 73
  161.1 76.67 76
  161.2 76.08 76
  161.3 73.34 73
  161.4 64.05 63
  161.5 44.01 43
  161.6 18.93 18
  161.7 2.1 2
  162.6 1.5 1
  162.7 2.77 2
  162.8 4.23 4
  162.9 5.63 5
  163.0 6.67 6
  163.1 6.84 6
  163.2 5.79 5
  163.3 3.87 3
  163.4 1.96 1
  254.3 0.54 0
  254.4 1.72 1
  254.5 4.74 4
  254.6 10.71 10
  254.7 18.74 18
  254.8 26.63 26
  254.9 33.67 33
  255.0 41.78 41
  255.1 52.1 52
  255.2 61.34 61
  255.3 63.14 63
  255.4 53.34 53
  255.5 34.4 34
  255.6 14.69 14
  255.7 2.2 2
  272.2 1.36 1
  272.3 2.34 2
  272.4 4.0 3
  272.5 7.15 7
  272.6 12.85 12
  272.7 21.77 21
  272.8 33.47 33
  272.9 47.23 47
  273.0 63.31 63
  273.1 81.27 81
  273.2 96.32 96
  273.3 99.97 99
  273.4 86.81 86
  273.5 60.41 60
  273.6 31.53 31
  273.7 10.7 10
  273.8 1.5 1
//