ACCESSION: MSBNK-RIKEN-PR310679
RECORD_TITLE: Soyasaponin Ba; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: Soyasaponin Ba
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₉
CH$EXACT_MASS: 959.133
CH$SMILES: O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O)))C(O)C8(O)
CH$IUPAC: InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)
CH$LINK: INCHIKEY WFRQIKSNAYYUJZ-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.97
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 959.52101

PK$SPLASH: splash10-0a4i-0322823009-f750fb9708d44cc6d884
PK$NUM_PEAK: 435
PK$PEAK: m/z int. rel.int.
  61.07447 17.0 1
  83.08403 30.0 2
  95.08493 45.0 3
  109.09479 32.0 2
  109.10021 82.0 5
  111.07274 18.0 1
  111.08645 24.0 1
  113.03264 21.0 1
  115.0407 17.0 1
  119.08576 19.0 1
  122.11002 30.0 2
  123.11824 27.0 2
  124.12097 20.0 1
  127.02969 17.0 1
  127.04161 60.0 4
  131.00266 21.0 1
  133.09732 19.0 1
  133.10249 28.0 2
  135.11496 36.0 2
  137.13667 46.0 3
  138.09628 20.0 1
  139.10631 18.0 1
  141.01698 306.0 19
  141.02875 53.0 3
  145.0498 384.0 24
  145.06433 21.0 1
  145.10207 18.0 1
  149.12859 89.0 5
  153.09399 24.0 1
  154.33536 18.0 1
  159.0191 79.0 5
  159.02997 204.0 13
  159.03577 98.0 6
  161.1348 17.0 1
  162.9897 24.0 1
  163.06065 1365.0 84
  163.12973 40.0 2
  163.1384 48.0 3
  163.15034 99.0 6
  164.06004 74.0 5
  164.07553 28.0 2
  166.17404 20.0 1
  167.15646 25.0 2
  170.03415 17.0 1
  171.8952 26.0 2
  173.13112 82.0 5
  175.14841 104.0 6
  177.03618 114.0 7
  177.04388 101.0 6
  177.04944 50.0 3
  177.16049 161.0 10
  177.17192 85.0 5
  178.16367 35.0 2
  179.17316 17.0 1
  179.18533 44.0 3
  187.15511 86.0 5
  187.63608 19.0 1
  188.14731 18.0 1
  189.15723 161.0 10
  189.1673 177.0 11
  189.17838 25.0 2
  189.43927 18.0 1
  191.17996 194.0 12
  193.15404 102.0 6
  193.16649 68.0 4
  195.04681 37.0 2
  195.17049 74.0 5
  195.1832 54.0 3
  196.17393 17.0 1
  198.09622 17.0 1
  199.11415 25.0 2
  199.14299 17.0 1
  199.1545 21.0 1
  200.15712 21.0 1
  201.15794 108.0 7
  201.16942 42.0 3
  203.17911 617.0 38
  204.17677 18.0 1
  204.18773 52.0 3
  205.14937 37.0 2
  205.16087 127.0 8
  205.17143 17.0 1
  205.19496 20.0 1
  207.1517 17.0 1
  207.16312 28.0 2
  207.17238 86.0 5
  207.18213 43.0 3
  212.23778 25.0 2
  213.16785 17.0 1
  215.14146 17.0 1
  215.18159 112.0 7
  216.17883 18.0 1
  216.19316 17.0 1
  217.15413 69.0 4
  217.1967 470.0 29
  218.18918 52.0 3
  218.20717 119.0 7
  219.16493 110.0 7
  219.1778 126.0 8
  219.18532 41.0 3
  219.2124 66.0 4
  221.13756 43.0 3
  221.17093 21.0 1
  221.18268 44.0 3
  221.19226 136.0 8
  222.18661 54.0 3
  222.19858 21.0 1
  225.16579 23.0 1
  227.18141 39.0 2
  229.17575 37.0 2
  229.19637 113.0 7
  230.19258 23.0 1
  230.20422 20.0 1
  231.16634 21.0 1
  231.18494 21.0 1
  231.20671 27.0 2
  232.21901 17.0 1
  233.18719 257.0 16
  234.1812 19.0 1
  234.78926 17.0 1
  235.19669 43.0 3
  235.21512 18.0 1
  237.08047 17.0 1
  241.1868 24.0 1
  241.21016 22.0 1
  243.04518 42.0 3
  244.21005 37.0 2
  245.18784 74.0 5
  245.21873 17.0 1
  247.1839 28.0 2
  247.1969 97.0 6
  247.21596 19.0 1
  248.2052 44.0 3
  250.4308 17.0 1
  252.44934 17.0 1
  253.19717 20.0 1
  255.20824 18.0 1
  255.79045 18.0 1
  256.21536 21.0 1
  256.99634 18.0 1
  257.19226 19.0 1
  257.2276 46.0 3
  257.24142 17.0 1
  259.20462 75.0 5
  261.20999 20.0 1
  261.21854 22.0 1
  261.22986 20.0 1
  262.23553 26.0 2
  264.84949 30.0 2
  267.07492 17.0 1
  267.19781 18.0 1
  267.22635 18.0 1
  267.60684 21.0 1
  269.20447 20.0 1
  271.23035 23.0 1
  271.24713 18.0 1
  273.1929 17.0 1
  273.21136 42.0 3
  273.22186 98.0 6
  274.23456 18.0 1
  274.64828 18.0 1
  275.23279 20.0 1
  279.20538 17.0 1
  281.20691 18.0 1
  281.22482 20.0 1
  281.94107 20.0 1
  283.24368 36.0 2
  284.24777 17.0 1
  285.05157 25.0 2
  285.24985 18.0 1
  286.24191 17.0 1
  287.23773 51.0 3
  287.24573 18.0 1
  288.24033 35.0 2
  292.17709 24.0 1
  297.25635 56.0 3
  298.26569 42.0 3
  299.1517 23.0 1
  299.24133 20.0 1
  303.07339 102.0 6
  311.25751 37.0 2
  311.27316 56.0 3
  313.25668 47.0 3
  313.29642 17.0 1
  315.2681 154.0 9
  315.28308 41.0 3
  316.27365 17.0 1
  320.72717 20.0 1
  320.97339 18.0 1
  321.05341 20.0 1
  321.08151 641.0 39
  322.06943 25.0 2
  322.0863 17.0 1
  322.09512 46.0 3
  323.09814 18.0 1
  325.09723 48.0 3
  325.1113 282.0 17
  325.21582 17.0 1
  326.11786 88.0 5
  326.13132 26.0 2
  326.31058 20.0 1
  326.6416 17.0 1
  327.11771 61.0 4
  327.15973 19.0 1
  327.25858 18.0 1
  328.28201 22.0 1
  329.27939 86.0 5
  329.29858 17.0 1
  330.27966 17.0 1
  332.66061 23.0 1
  335.2742 17.0 1
  337.55252 17.0 1
  339.08771 700.0 43
  339.10056 291.0 18
  340.09412 75.0 5
  341.09961 20.0 1
  341.31921 20.0 1
  342.98431 19.0 1
  345.16702 26.0 2
  347.18829 20.0 1
  349.117 25.0 2
  349.29498 66.0 4
  349.31714 27.0 2
  351.17325 19.0 1
  351.30475 21.0 1
  357.28915 19.0 1
  358.09354 29.0 2
  361.29996 21.0 1
  363.20587 20.0 1
  365.20148 123.0 8
  365.31839 190.0 12
  366.89151 21.0 1
  367.29117 21.0 1
  367.33081 38.0 2
  368.22888 23.0 1
  369.30994 22.0 1
  369.32175 17.0 1
  370.30954 26.0 2
  370.32059 23.0 1
  371.21469 18.0 1
  377.20987 27.0 2
  379.19894 20.0 1
  379.21503 42.0 3
  383.32944 161.0 10
  383.75537 20.0 1
  384.3244 21.0 1
  384.34027 48.0 3
  384.3497 18.0 1
  385.29575 17.0 1
  385.33517 18.0 1
  386.34125 19.0 1
  389.20233 20.0 1
  391.20001 18.0 1
  392.02118 22.0 1
  393.23346 17.0 1
  393.30624 19.0 1
  395.21591 19.0 1
  395.36343 18.0 1
  396.83591 18.0 1
  404.76718 18.0 1
  405.24194 17.0 1
  405.35364 354.0 22
  405.38235 41.0 3
  406.22662 17.0 1
  406.297 17.0 1
  406.3248 18.0 1
  406.35654 238.0 15
  407.35413 33.0 2
  407.36682 31.0 2
  407.39548 22.0 1
  408.37537 21.0 1
  411.34433 40.0 2
  411.37381 17.0 1
  412.00897 17.0 1
  415.95197 19.0 1
  417.22171 17.0 1
  418.98749 17.0 1
  419.24896 45.0 3
  421.31952 17.0 1
  422.37451 17.0 1
  423.15268 20.0 1
  423.19775 21.0 1
  423.36005 3748.0 231
  423.40103 17.0 1
  424.36462 1383.0 85
  424.39838 49.0 3
  425.29303 18.0 1
  425.36981 154.0 9
  426.99194 17.0 1
  427.98233 19.0 1
  436.34637 18.0 1
  437.23511 17.0 1
  440.36014 17.0 1
  441.31757 74.0 5
  441.37289 5530.0 340
  441.4386 17.0 1
  441.50339 24.0 1
  442.31589 17.0 1
  442.37369 1504.0 93
  442.38986 537.0 33
  443.37006 116.0 7
  443.38446 126.0 8
  443.39877 92.0 6
  443.41403 35.0 2
  444.32953 21.0 1
  444.36938 31.0 2
  444.39249 19.0 1
  445.23868 17.0 1
  445.29932 19.0 1
  451.36508 17.0 1
  459.18521 17.0 1
  459.32211 18.0 1
  459.34769 85.0 5
  459.38297 212.0 13
  459.40131 127.0 8
  460.3638 18.0 1
  460.39139 108.0 7
  460.41171 29.0 2
  461.39136 20.0 1
  462.39264 23.0 1
  467.94824 17.0 1
  477.69296 17.0 1
  480.56372 30.0 2
  482.1745 21.0 1
  483.12433 18.0 1
  486.05731 22.0 1
  487.00229 20.0 1
  491.34045 19.0 1
  498.23642 26.0 2
  501.12766 80.0 5
  501.14935 209.0 13
  501.18536 21.0 1
  501.52142 17.0 1
  502.12958 18.0 1
  502.14883 40.0 2
  504.13379 18.0 1
  511.32529 17.0 1
  513.52948 21.0 1
  515.1731 21.0 1
  515.49207 37.0 2
  516.30255 24.0 1
  531.88281 26.0 2
  532.19043 20.0 1
  534.1297 36.0 2
  535.02167 21.0 1
  539.11902 21.0 1
  551.52869 19.0 1
  563.16138 22.0 1
  563.40717 36.0 2
  563.85889 44.0 3
  571.85724 18.0 1
  574.44415 18.0 1
  576.5083 18.0 1
  577.28845 17.0 1
  579.3847 31.0 2
  581.09631 21.0 1
  581.34021 18.0 1
  581.38275 244.0 15
  581.4024 150.0 9
  582.34882 19.0 1
  582.37964 78.0 5
  582.40601 96.0 6
  583.42731 18.0 1
  599.3291 54.0 3
  599.3913 2646.0 163
  599.54175 18.0 1
  600.39624 1152.0 71
  601.39001 169.0 10
  601.40741 82.0 5
  602.38959 17.0 1
  602.40558 34.0 2
  604.12714 18.0 1
  604.71979 20.0 1
  606.37006 27.0 2
  609.52222 23.0 1
  609.78217 20.0 1
  617.34784 41.0 3
  617.40564 1255.0 77
  617.44824 50.0 3
  617.5918 17.0 1
  618.35583 18.0 1
  618.40918 480.0 30
  619.36267 17.0 1
  619.40393 66.0 4
  619.42395 17.0 1
  621.35449 47.0 3
  621.41193 34.0 2
  621.45221 38.0 2
  622.4425 36.0 2
  623.89325 19.0 1
  631.1673 17.0 1
  635.36957 39.0 2
  635.40436 434.0 27
  635.4259 861.0 53
  635.59625 17.0 1
  636.3808 17.0 1
  636.42108 279.0 17
  636.45428 37.0 2
  636.87128 19.0 1
  637.38367 22.0 1
  637.40759 42.0 3
  637.42517 35.0 2
  638.77301 17.0 1
  641.22174 17.0 1
  644.89197 27.0 2
  656.0014 24.0 1
  750.33936 17.0 1
  753.94232 21.0 1
  754.15417 18.0 1
  755.3573 18.0 1
  759.47546 31.0 2
  765.46002 20.0 1
  779.44708 50.0 3
  783.4118 24.0 1
  783.49451 34.0 2
  797.44177 99.0 6
  797.48206 458.0 28
  798.47235 157.0 10
  798.49982 160.0 10
  799.32092 23.0 1
  799.4386 45.0 3
  799.45306 17.0 1
  799.48773 44.0 3
  815.57227 17.0 1
  839.26202 27.0 2
  941.50543 17.0 1
  956.92694 17.0 1
  957.51178 20.0 1
  958.77161 18.0 1
  959.05499 17.0 1
  959.34949 34.0 2
  959.43848 139.0 9
  959.51978 16230.0 999
  959.60168 94.0 6
  959.67633 17.0 1
//