ACCESSION: MSBNK-RIKEN_NPDepo-NGA00084
RECORD_TITLE: Diosgenin; 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: Formula(Parent): C27H42O3
COMMENT: Bottle Name:Diosgenin
COMMENT: PRIME Parent Name:Diosgenin
COMMENT: PRIME in-house No.:T0108
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: Nitogenin
CH$NAME: yamogenin
CH$NAME: 3beta-Hydroxy-5-spirostene
CH$NAME: (25R)-Spirost-5-en-3beta-ol
CH$NAME: Diosgenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₂O₃
CH$EXACT_MASS: 414.634
CH$SMILES: CC1C2C(CC3C4CC=C5CC(O)CC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2
CH$IUPAC: InChI=1S/C27H42O3/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/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17?,19?,20?,21?,22?,23?,24?,25+,26+,27-/m1/s1
CH$LINK: CAS 512-04-9
CH$LINK: CHEMSPIDER 89870
CH$LINK: INCHIKEY WQLVFSAGQJTQCK-LBTHBYAQSA-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$SPLASH: splash10-0udi-0960000000-1c81e4e936275a8d204b
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
  68.4 2.32 2
  68.5 3.98 3
  68.6 6.15 6
  68.7 8.75 8
  68.8 11.98 11
  68.9 15.71 15
  69.0 19.03 19
  69.1 20.52 20
  69.2 19.07 19
  69.3 14.5 14
  69.4 8.2 8
  69.5 2.76 2
  106.6 2.92 2
  106.7 5.4 5
  106.8 9.66 9
  106.9 13.73 13
  107.0 14.69 14
  107.1 11.59 11
  107.2 6.49 6
  107.3 2.37 2
  108.6 1.56 1
  108.7 3.89 3
  108.8 8.08 8
  108.9 12.32 12
  109.0 14.08 14
  109.1 12.72 12
  109.2 9.7 9
  109.3 6.54 6
  109.4 3.74 3
  120.5 1.1 1
  120.6 2.52 2
  120.7 5.78 5
  120.8 10.83 10
  120.9 16.09 16
  121.0 19.15 19
  121.1 18.52 18
  121.2 14.38 14
  121.3 8.48 8
  121.4 3.24 3
  130.8 1.94 1
  130.9 3.98 3
  131.0 6.23 6
  131.1 7.22 7
  131.2 6.03 6
  131.3 3.46 3
  132.5 1.31 1
  132.6 2.96 2
  132.7 5.81 5
  132.8 9.17 9
  132.9 12.36 12
  133.0 14.77 14
  133.1 15.16 15
  133.2 12.53 12
  133.3 7.75 7
  133.4 3.27 3
  142.6 0.47 0
  142.7 1.78 1
  142.8 4.3 4
  142.9 7.03 7
  143.0 8.29 8
  143.1 7.29 7
  143.2 4.92 4
  143.3 2.65 2
  144.4 2.19 2
  144.5 3.15 3
  144.6 5.18 5
  144.7 8.96 8
  144.8 13.27 13
  144.9 16.14 16
  145.0 16.76 16
  145.1 15.51 15
  145.2 12.55 12
  145.3 8.11 8
  145.4 3.65 3
  146.3 1.43 1
  146.4 2.82 2
  146.5 4.59 4
  146.6 7.05 7
  146.7 10.74 10
  146.8 15.12 15
  146.9 18.45 18
  147.0 19.45 19
  147.1 18.28 18
  147.2 15.7 15
  147.3 12.17 12
  147.4 8.17 8
  147.5 4.49 4
  147.6 1.86 1
  150.8 1.53 1
  150.9 3.38 3
  151.0 5.34 5
  151.1 6.1 6
  151.2 5.08 5
  151.3 3.08 3
  156.5 2.94 2
  156.6 5.24 5
  156.7 11.72 11
  156.8 25.19 25
  156.9 43.77 43
  157.0 59.2 59
  157.1 63.87 63
  157.2 57.39 57
  157.3 43.98 43
  157.4 27.3 27
  157.5 11.24 11
  157.6 0.84 0
  158.5 1.27 1
  158.6 4.02 4
  158.7 10.33 10
  158.8 18.49 18
  158.9 24.9 24
  159.0 27.73 27
  159.1 28.4 28
  159.2 27.96 27
  159.3 24.5 24
  159.4 16.65 16
  159.5 7.28 7
  159.6 1.16 1
  160.8 1.91 1
  160.9 3.59 3
  161.0 5.38 5
  161.1 6.23 6
  161.2 5.41 5
  161.3 3.34 3
  170.5 1.69 1
  170.6 3.0 2
  170.7 4.73 4
  170.8 6.12 6
  170.9 6.74 6
  171.0 7.71 7
  171.1 10.72 10
  171.2 14.72 14
  171.3 15.73 15
  171.4 11.5 11
  171.5 4.84 4
  172.6 1.15 1
  172.7 2.96 2
  172.8 6.42 6
  172.9 9.88 9
  173.0 10.78 10
  173.1 8.35 8
  173.2 4.47 4
  173.3 1.76 1
  174.6 2.04 2
  174.7 3.36 3
  174.8 7.26 7
  174.9 13.53 13
  175.0 20.13 20
  175.1 24.58 24
  175.2 24.93 24
  175.3 20.36 20
  175.4 12.31 12
  175.5 4.48 4
  182.7 0.86 0
  182.8 2.24 2
  182.9 4.63 4
  183.0 7.03 7
  183.1 7.88 7
  183.2 6.64 6
  183.3 4.34 4
  183.4 2.39 2
  184.8 1.09 1
  184.9 2.76 2
  185.0 5.2 5
  185.1 7.26 7
  185.2 7.57 7
  185.3 5.89 5
  185.4 3.34 3
  196.6 1.43 1
  196.7 3.46 3
  196.8 6.81 6
  196.9 10.05 10
  197.0 11.57 11
  197.1 11.21 11
  197.2 9.9 9
  197.3 8.04 8
  197.4 5.41 5
  197.5 2.53 2
  210.7 3.65 3
  210.8 4.94 4
  210.9 6.37 6
  211.0 7.15 7
  211.1 6.61 6
  211.2 5.04 5
  211.3 3.42 3
  212.9 1.51 1
  213.0 2.94 2
  213.1 4.48 4
  213.2 5.2 5
  213.3 4.49 4
  213.4 2.8 2
  252.2 0.77 0
  252.3 2.27 2
  252.4 5.57 5
  252.5 9.25 9
  252.6 11.83 11
  252.7 15.99 15
  252.8 27.83 27
  252.9 49.2 49
  253.0 73.02 72
  253.1 90.27 90
  253.2 98.96 98
  253.3 100.0 99
  253.4 88.75 88
  253.5 61.21 61
  253.6 26.53 26
  253.7 2.88 2
  270.3 1.84 1
  270.4 4.35 4
  270.5 7.59 7
  270.6 10.34 10
  270.7 13.28 13
  270.8 20.21 20
  270.9 34.98 34
  271.0 55.53 55
  271.1 73.22 73
  271.2 79.58 79
  271.3 72.09 72
  271.4 53.72 53
  271.5 30.54 30
  271.6 10.37 10
  271.7 0.59 0
//