ACCESSION: MSBNK-RIKEN-PR310711
RECORD_TITLE: alpha-Chaconine; 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$NAME: alpha-Chaconine
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₃NO₁₄
CH$EXACT_MASS: 852.072
CH$SMILES: OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O))
CH$IUPAC: InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3
CH$LINK: INCHIKEY TYNQWWGVEGFKRU-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 5.01
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 852.51038

PK$SPLASH: splash10-0udi-0000000090-8a66fb2d6a8ae7bfb8a5
PK$NUM_PEAK: 205
PK$PEAK: m/z int. rel.int.
  55.28621 20.0 0
  60.44326 19.0 0
  71.65114 17.0 0
  121.89858 20.0 0
  197.12791 19.0 0
  233.58766 24.0 0
  234.93753 22.0 0
  239.79369 17.0 0
  326.21408 26.0 0
  336.70056 18.0 0
  339.1709 17.0 0
  350.53598 24.0 0
  362.45053 38.0 0
  398.33414 17.0 0
  413.36426 18.0 0
  418.88699 21.0 0
  420.66757 19.0 0
  421.87494 20.0 0
  423.58923 20.0 0
  427.51913 17.0 0
  432.18311 28.0 0
  434.68176 22.0 0
  437.07587 22.0 0
  438.77429 17.0 0
  438.85852 20.0 0
  439.336 22.0 0
  441.16138 22.0 0
  449.80722 28.0 0
  450.9649 18.0 0
  454.77185 22.0 0
  458.19955 17.0 0
  464.70468 20.0 0
  465.5282 24.0 0
  466.08212 17.0 0
  466.67453 21.0 0
  468.00891 25.0 0
  468.12976 20.0 0
  469.31705 20.0 0
  471.12192 18.0 0
  472.67651 20.0 0
  473.53775 20.0 0
  478.89255 18.0 0
  480.4599 21.0 0
  482.93469 29.0 0
  484.61307 42.0 0
  485.25381 20.0 0
  485.39499 29.0 0
  485.76224 25.0 0
  488.35574 22.0 0
  489.07242 18.0 0
  494.22601 24.0 0
  496.76721 20.0 0
  497.53723 18.0 0
  498.29214 25.0 0
  498.52255 19.0 0
  498.86194 18.0 0
  498.96115 24.0 0
  499.02524 21.0 0
  500.11279 18.0 0
  502.62671 24.0 0
  509.12265 23.0 0
  510.91623 30.0 0
  511.30896 17.0 0
  512.38306 17.0 0
  515.08234 24.0 0
  515.48639 17.0 0
  516.70398 22.0 0
  519.39307 21.0 0
  521.03424 17.0 0
  521.80731 22.0 0
  524.73297 28.0 0
  525.67816 20.0 0
  526.14722 36.0 0
  526.90796 30.0 0
  527.41522 17.0 0
  530.94568 22.0 0
  531.18439 18.0 0
  532.2995 17.0 0
  533.04834 20.0 0
  537.55267 17.0 0
  538.39264 20.0 0
  539.96552 23.0 0
  544.86389 20.0 0
  549.31812 36.0 0
  550.02777 28.0 0
  550.72876 20.0 0
  552.336 20.0 0
  553.49738 18.0 0
  553.84625 23.0 0
  556.95258 25.0 0
  557.47583 21.0 0
  564.35284 22.0 0
  567.48602 17.0 0
  572.68854 25.0 0
  573.10809 24.0 0
  574.87 19.0 0
  576.40332 18.0 0
  576.61151 33.0 0
  577.79022 20.0 0
  579.82513 18.0 0
  585.07056 17.0 0
  587.76617 22.0 0
  591.81232 18.0 0
  593.23077 17.0 0
  594.61798 39.0 0
  595.22589 18.0 0
  600.3941 51.0 0
  603.21332 25.0 0
  609.24054 19.0 0
  610.28143 21.0 0
  611.6217 17.0 0
  614.35236 22.0 0
  617.6026 43.0 0
  617.75513 17.0 0
  618.35663 32.0 0
  619.90826 20.0 0
  623.67413 27.0 0
  624.25781 21.0 0
  647.07062 25.0 0
  649.95026 17.0 0
  658.61755 24.0 0
  667.59039 25.0 0
  668.10529 18.0 0
  672.34686 26.0 0
  673.82153 23.0 0
  676.73676 17.0 0
  677.73792 17.0 0
  683.8205 18.0 0
  686.50763 17.0 0
  690.12061 20.0 0
  691.58624 36.0 0
  692.38403 21.0 0
  693.1496 20.0 0
  699.82483 21.0 0
  701.48438 22.0 0
  706.4281 20.0 0
  707.44934 27.0 0
  715.88123 29.0 0
  718.88855 20.0 0
  721.13892 34.0 0
  721.29626 24.0 0
  724.24146 19.0 0
  728.55963 17.0 0
  736.78448 22.0 0
  737.04956 18.0 0
  739.63104 17.0 0
  740.55829 29.0 0
  740.84814 26.0 0
  741.11206 17.0 0
  762.22766 19.0 0
  776.3136 19.0 0
  785.28479 35.0 0
  785.45892 42.0 0
  788.48016 18.0 0
  789.70258 22.0 0
  790.02246 27.0 0
  790.43646 17.0 0
  823.10425 17.0 0
  830.1817 19.0 0
  833.07294 21.0 0
  833.41144 21.0 0
  833.83917 25.0 0
  835.8631 19.0 0
  836.13525 17.0 0
  836.26904 29.0 0
  836.38403 19.0 0
  836.5061 20.0 0
  836.52563 17.0 0
  838.1955 19.0 0
  838.23407 38.0 0
  838.35046 20.0 0
  838.47424 33.0 0
  841.75977 19.0 0
  841.79962 18.0 0
  844.58252 20.0 0
  846.36743 22.0 0
  848.63361 20.0 0
  849.2298 24.0 0
  849.63599 34.0 0
  849.83508 19.0 0
  850.37915 22.0 0
  850.43176 17.0 0
  850.50165 56.0 1
  850.54211 20.0 0
  851.14795 17.0 0
  851.45819 57.0 1
  851.50098 59.0 1
  851.58722 49.0 0
  851.63812 20.0 0
  851.68158 45.0 0
  851.84644 36.0 0
  852.06122 34.0 0
  852.11658 82.0 1
  852.16284 83.0 1
  852.20331 21.0 0
  852.2381 37.0 0
  852.26373 65.0 1
  852.32611 157.0 1
  852.37323 421.0 4
  852.40509 574.0 5
  852.43286 359.0 3
  852.50885 107379.0 999
  852.58136 345.0 3
  852.60901 609.0 6
  852.64996 63.0 1
//