ACCESSION: MSBNK-RIKEN_NPDepo-NGA00852
RECORD_TITLE: Yuccagenin; 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, Sapogenins

CH$NAME: Yuccagenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₂O₄
CH$EXACT_MASS: 430.6334
CH$SMILES: CC1CC[C@@]2(OC1)OC1CC3C4CC=C5CC(O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C1[C@@H]2C
CH$IUPAC: InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16-,18?,19?,20?,21?,22+,23?,24?,25-,26-,27+/m0/s1
CH$LINK: CAS 511-97-7
CH$LINK: CHEMSPIDER 2340787
CH$LINK: INCHIKEY ORXKASWXOVPKDV-RTDXVKPISA-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$SPLASH: splash10-000i-2980000000-b69546b94233f450a3ed
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  68.3 1.44 1
  68.4 3.36 3
  68.5 5.72 5
  68.6 8.38 8
  68.7 12.12 12
  68.8 17.82 17
  68.9 24.75 24
  69.0 30.5 30
  69.1 32.88 32
  69.2 31.11 31
  69.3 25.3 25
  69.4 16.37 16
  69.5 7.13 7
  69.6 0.85 0
  72.7 1.67 1
  72.8 2.96 2
  72.9 4.3 4
  73.0 5.23 5
  73.1 5.43 5
  73.2 4.71 4
  73.3 3.21 3
  96.6 3.57 3
  96.7 4.58 4
  96.8 6.08 6
  96.9 7.87 7
  97.0 9.04 9
  97.1 8.62 8
  97.2 6.56 6
  97.3 3.92 3
  106.6 1.08 1
  106.7 2.82 2
  106.8 5.47 5
  106.9 7.84 7
  107.0 8.48 8
  107.1 7.18 7
  107.2 5.13 5
  107.3 3.41 3
  108.5 2.04 2
  108.6 3.3 3
  108.7 5.38 5
  108.8 8.07 8
  108.9 10.85 10
  109.0 13.03 13
  109.1 13.69 13
  109.2 12.03 12
  109.3 8.24 8
  109.4 3.9 3
  114.7 2.14 2
  114.8 3.95 3
  114.9 5.68 5
  115.0 6.41 6
  115.1 6.08 6
  115.2 5.03 5
  115.3 3.47 3
  120.3 1.47 1
  120.4 2.71 2
  120.5 4.7 4
  120.6 7.54 7
  120.7 11.32 11
  120.8 16.11 16
  120.9 21.14 21
  121.0 24.45 24
  121.1 24.69 24
  121.2 22.36 22
  121.3 18.45 18
  121.4 13.07 13
  121.5 6.83 6
  121.6 1.78 1
  142.6 1.47 1
  142.7 3.21 3
  142.8 5.09 5
  142.9 6.34 6
  143.0 6.59 6
  143.1 6.05 6
  143.2 5.03 5
  143.3 3.76 3
  144.6 3.1 3
  144.7 4.82 4
  144.8 6.45 6
  144.9 7.66 7
  145.0 8.6 8
  145.1 8.98 8
  145.2 7.94 7
  145.3 5.37 5
  145.4 2.45 2
  146.5 1.35 1
  146.6 2.62 2
  146.7 4.91 4
  146.8 7.67 7
  146.9 9.99 9
  147.0 11.5 11
  147.1 12.71 12
  147.2 13.81 13
  147.3 13.48 13
  147.4 10.26 10
  147.5 5.06 5
  147.6 0.86 0
  154.5 0.71 0
  154.6 2.59 2
  154.7 5.61 5
  154.8 9.06 9
  154.9 11.95 11
  155.0 13.37 13
  155.1 12.86 12
  155.2 10.66 10
  155.3 7.57 7
  155.4 4.49 4
  155.5 2.04 2
  158.6 1.74 1
  158.7 3.04 3
  158.8 5.02 5
  158.9 7.11 7
  159.0 8.69 8
  159.1 9.46 9
  159.2 9.11 9
  159.3 7.38 7
  159.4 4.6 4
  159.5 1.9 1
  166.7 1.73 1
  166.8 3.11 3
  166.9 4.76 4
  167.0 5.74 5
  167.1 5.57 5
  167.2 4.56 4
  167.3 3.28 3
  172.2 1.42 1
  172.3 3.02 3
  172.4 5.09 5
  172.5 7.08 7
  172.6 9.11 9
  172.7 12.62 12
  172.8 18.97 18
  172.9 27.36 27
  173.0 35.67 35
  173.1 42.61 42
  173.2 46.59 46
  173.3 44.02 43
  173.4 32.62 32
  173.5 16.43 16
  173.6 3.48 3
  190.6 2.94 2
  190.7 5.34 5
  190.8 8.83 8
  190.9 12.67 12
  191.0 16.24 16
  191.1 18.68 18
  191.2 18.67 18
  191.3 15.32 15
  191.4 9.6 9
  191.5 4.05 4
  212.8 2.06 2
  212.9 4.15 4
  213.0 6.3 6
  213.1 7.15 7
  213.2 5.9 5
  213.3 3.28 3
  250.6 1.27 1
  250.7 3.67 3
  250.8 7.2 7
  250.9 10.64 10
  251.0 12.51 12
  251.1 12.56 12
  251.2 12.1 12
  251.3 12.08 12
  251.4 11.4 11
  251.5 8.48 8
  251.6 4.01 4
  268.6 3.24 3
  268.7 5.33 5
  268.8 9.73 9
  268.9 15.72 15
  269.0 21.57 21
  269.1 26.14 26
  269.2 28.5 28
  269.3 26.89 26
  269.4 20.29 20
  269.5 10.93 10
  269.6 3.25 3
  286.3 1.23 1
  286.4 2.85 2
  286.5 5.21 5
  286.6 8.65 8
  286.7 15.91 15
  286.8 30.78 30
  286.9 53.1 53
  287.0 76.24 76
  287.1 92.41 92
  287.2 99.64 99
  287.3 100.0 99
  287.4 91.76 91
  287.5 70.42 70
  287.6 39.17 39
  287.7 11.28 11
  287.8 0.0 0
//