ACCESSION: MSBNK-RIKEN-PR301310
RECORD_TITLE: Germbudine; 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: registered in RIKEN PlaSMA

CH$NAME: Germbudine
CH$COMPOUND_CLASS: Cerveratrum-type alkaloids
CH$FORMULA: C₃₇H₅₉NO₁₂
CH$EXACT_MASS: 709.874
CH$SMILES: CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(CC(O)C3C12O)C4(C)CCC5OC(=O)C(C)(O)C(C)O
CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3
CH$LINK: INCHIKEY LWSPRPDSPCBAKK-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 4.64755
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 710.4110028

PK$SPLASH: splash10-0a4l-0000294000-674c26389f0cbf9da5ad
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  98.09773 10.0 10
  112.11047 7.0 7
  124.10998 8.0 8
  138.13043 8.0 8
  139.136 5.0 5
  154.1246 36.0 36
  164.14828 8.0 8
  176.14865 5.0 5
  260.16229 12.0 12
  364.20615 5.0 5
  376.24146 12.0 12
  388.24695 5.0 5
  392.26822 7.0 7
  393.26511 6.0 6
  396.26282 9.0 9
  402.24344 7.0 7
  404.23306 5.0 5
  405.25037 5.0 5
  406.25421 9.0 9
  410.25278 9.0 9
  410.27859 14.0 14
  411.26437 6.0 6
  420.24191 15.0 15
  420.25616 42.0 42
  421.26669 13.0 13
  434.25479 8.0 8
  438.26169 90.0 90
  439.25079 9.0 9
  439.27225 17.0 17
  440.26932 6.0 6
  456.22687 7.0 7
  456.2738 266.0 266
  457.27728 53.0 53
  457.29553 17.0 17
  458.26334 5.0 5
  458.28033 13.0 13
  474.28818 19.0 19
  514.32947 6.0 6
  524.3324 10.0 10
  536.30798 8.0 8
  540.32898 49.0 49
  541.33221 17.0 17
  542.33057 14.0 14
  542.35175 22.0 22
  543.35809 8.0 8
  554.29352 18.0 18
  554.32361 18.0 18
  555.30182 13.0 13
  558.25525 10.0 10
  558.28113 26.0 26
  558.34216 1000.0 999
  558.4079 7.0 7
  559.27679 9.0 9
  559.34686 368.0 368
  559.41705 5.0 5
  560.35278 110.0 110
  561.35107 12.0 12
  561.37628 11.0 11
  572.31793 100.0 100
  573.32599 32.0 32
  574.33167 8.0 8
  576.3028 7.0 7
  576.35205 144.0 144
  577.30231 6.0 6
  577.35132 40.0 40
  577.37366 20.0 20
  578.34833 6.0 6
  578.37402 6.0 6
  590.3006 5.0 5
  590.33148 20.0 20
  591.34106 5.0 5
  656.37372 10.0 10
  674.39178 101.0 101
  675.38739 42.0 42
  675.42114 14.0 14
  676.39587 10.0 10
  692.3219 15.0 15
  692.40149 570.0 569
  692.4588 6.0 6
  693.32922 9.0 9
  693.40393 264.0 264
  694.40942 75.0 75
  695.40833 13.0 13
  710.40802 19.0 19
//