ACCESSION: MSBNK-RIKEN-PR301280
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$SPLASH: splash10-0a4l-0000294000-44201b73952765c76d28
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  98.09436 10.0 10
  112.11258 10.0 10
  138.12836 11.0 11
  154.1203 17.0 17
  154.12692 14.0 14
  162.12505 9.0 9
  164.14268 7.0 7
  192.14185 6.0 6
  376.24658 16.0 16
  392.25848 11.0 11
  394.27731 6.0 6
  402.26022 7.0 7
  405.24997 7.0 7
  406.25006 12.0 12
  406.26483 5.0 5
  410.2674 10.0 10
  410.28354 9.0 9
  420.25623 37.0 37
  420.2807 5.0 5
  421.26382 14.0 14
  428.28403 6.0 6
  434.25732 10.0 10
  438.25497 31.0 31
  438.26871 83.0 83
  439.26993 35.0 35
  440.27332 14.0 14
  456.23422 8.0 8
  456.27621 255.0 255
  457.27979 89.0 89
  458.2886 20.0 20
  475.30014 6.0 6
  490.31924 13.0 13
  524.33417 7.0 7
  536.30292 12.0 12
  540.33643 44.0 44
  541.33093 18.0 18
  541.35016 10.0 10
  542.30035 6.0 6
  542.33673 17.0 17
  542.36078 17.0 17
  554.31177 32.0 32
  555.29889 10.0 10
  555.31964 7.0 7
  558.24774 7.0 7
  558.28802 29.0 29
  558.34344 1000.0 999
  558.39447 9.0 9
  559.28314 17.0 17
  559.34851 391.0 391
  560.34424 74.0 74
  560.36823 48.0 48
  561.34668 16.0 16
  561.3819 6.0 6
  572.30481 37.0 37
  572.3244 71.0 71
  573.32544 26.0 26
  573.34906 12.0 12
  574.34332 10.0 10
  576.3103 6.0 6
  576.35553 155.0 155
  577.36145 61.0 61
  578.3656 8.0 8
  590.3335 25.0 25
  590.35608 7.0 7
  656.36713 7.0 7
  657.38373 6.0 6
  674.39618 104.0 104
  675.37152 19.0 19
  675.40002 26.0 26
  676.39178 11.0 11
  692.30505 6.0 6
  692.3324 12.0 12
  692.3551 20.0 20
  692.40387 584.0 583
  693.33606 10.0 10
  693.40698 291.0 291
  694.41406 75.0 75
  695.41895 12.0 12
  710.40649 20.0 20
  710.43652 5.0 5
//