MassBank Record: NGA00852



 Yuccagenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00852
RECORD_TITLE: Yuccagenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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 //

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