MassBank Record: CB000370



 Yuccagenin; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000370
RECORD_TITLE: Yuccagenin; LC-ESI-QQQ; MS; [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: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000x-0620900000-1026e53bcfaecddbf2df PK$NUM_PEAK: 160 PK$PEAK: m/z int. rel.int. 100.0000 29855.0801 69 100.1000 16368.8223 37 100.2000 12662.6719 29 100.7000 35414.3047 83 100.8000 32222.8906 75 100.9000 44267.8750 104 101.0000 12559.7314 28 101.1000 78034.9844 184 101.2000 30060.9727 70 101.3000 13280.3604 30 102.4000 12559.7158 28 115.1000 9471.2666 21 118.3000 11015.4922 25 121.0000 14309.8457 33 121.1000 37679.1602 88 133.5000 10500.7529 23 135.1000 9677.1592 22 141.0000 9677.1631 22 141.4000 66401.7969 156 141.5000 201882.0625 479 141.6000 228957.5156 543 141.7000 250061.9688 593 141.8000 209088.4688 496 141.9000 194984.5000 462 142.0000 420544.7500 999 142.1000 78446.7813 185 142.2000 66401.7969 156 142.3000 86888.5469 205 142.4000 49724.1367 117 142.5000 26457.7715 61 143.4000 13280.3594 30 143.5000 14206.8975 32 148.5000 9471.2695 21 148.6000 39326.3242 92 148.9000 30060.9727 70 149.1000 21207.4180 49 149.2000 17604.2129 40 149.3000 28825.5820 67 149.4000 31914.0449 74 149.9000 9780.1133 22 154.6000 11427.2861 26 154.7000 9883.0615 22 154.8000 15854.0693 36 155.4000 9265.3701 21 166.6000 15442.2793 35 167.0000 9780.1123 22 173.0000 18118.9453 42 173.2000 9986.0107 22 194.3000 9265.3672 21 198.7000 14309.8457 33 198.9000 11633.1855 26 220.9000 10191.9043 23 238.6000 10706.6494 24 268.5000 13280.3594 30 268.7000 24913.5410 58 268.8000 19251.3730 44 268.9000 47871.0547 112 269.0000 28310.8457 66 269.1000 11530.2363 26 269.2000 12353.8193 28 269.3000 12147.9238 27 269.4000 16574.7129 38 269.5000 9368.3115 21 270.7000 9368.3164 21 278.8000 11839.0859 27 286.5000 13898.0508 32 286.6000 20177.9102 46 286.7000 111493.2500 264 286.8000 255930.0313 607 286.9000 53121.4375 125 287.0000 39429.2813 92 287.1000 12868.5713 29 287.2000 44267.8789 104 287.3000 37267.3672 87 287.4000 19148.4258 44 287.5000 14412.7900 33 287.6000 10809.5967 24 287.7000 14515.7422 33 287.9000 11839.0820 27 288.0000 10912.5439 24 299.1000 12971.5156 29 299.4000 16780.6113 38 299.5000 11118.4434 25 335.9000 9471.2666 21 336.0000 13280.3594 30 394.7000 14206.8975 32 394.8000 20177.9082 46 394.9000 20692.6523 48 395.0000 18633.6855 43 395.1000 23472.2637 54 395.5000 13589.2070 31 395.9000 15339.3291 35 412.5000 13589.2070 31 412.6000 12456.7686 28 412.7000 88535.7266 209 412.8000 149790.1094 355 412.9000 98624.6719 233 413.0000 107993.0078 255 413.1000 116640.6719 276 413.2000 124979.4766 296 413.3000 113243.3828 268 413.4000 86579.7109 204 413.5000 111493.2656 264 413.6000 58474.7773 138 413.7000 49518.2500 116 413.8000 26663.6680 62 413.9000 19663.1680 45 414.0000 51165.4063 120 414.1000 30266.8691 70 414.2000 43032.4883 101 414.3000 49003.5039 115 414.4000 44267.8672 104 414.5000 19766.1191 46 414.6000 16677.6621 38 414.7000 13280.3594 30 415.4000 11015.4932 25 430.5000 10603.6963 24 430.6000 49312.3477 116 430.7000 116228.8750 275 430.8000 130641.6875 309 430.9000 114272.8672 270 431.0000 150510.7500 356 431.1000 125082.4688 296 431.2000 134347.8281 318 431.3000 121273.3594 287 431.4000 414264.9063 984 431.5000 196116.9531 465 431.6000 58886.5664 139 431.7000 35311.3477 82 431.8000 22648.6836 52 431.9000 27075.4629 63 432.0000 28001.9980 65 432.1000 21928.0371 51 432.2000 14000.9990 32 432.3000 40355.8242 94 432.4000 28825.5918 67 432.5000 11530.2334 26 432.6000 19354.3184 45 432.8000 11221.3896 25 433.0000 15545.2275 35 433.2000 10088.9590 22 448.3000 11530.2334 26 448.7000 9265.3691 21 449.3000 10706.6465 24 471.6000 18221.8926 42 471.8000 23781.1094 55 471.9000 50341.8281 118 472.0000 29443.2754 69 472.1000 30987.5098 72 472.2000 33870.0664 79 472.3000 50547.7266 119 472.4000 34075.9609 80 472.5000 27281.3613 63 472.6000 18942.5254 44 472.7000 18118.9453 42 472.8000 18015.9961 41 472.9000 11427.2861 26 473.1000 22030.9863 51 473.3000 12662.6689 29 473.4000 9780.1064 22 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)