ACCESSION: MSBNK-RIKEN-PR301296
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$SPLASH: splash10-0a4i-0000294000-56efa43ce27aeef983f5
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  98.09766 12.0 12
  112.11295 14.0 14
  138.12656 8.0 8
  140.1039 5.0 5
  154.12364 35.0 35
  190.1613 6.0 6
  192.13785 6.0 6
  260.1622 12.0 12
  316.18954 6.0 6
  376.25134 13.0 13
  392.24017 5.0 5
  392.2637 16.0 16
  394.28461 7.0 7
  396.25806 8.0 8
  403.24448 6.0 6
  405.24423 6.0 6
  406.26471 19.0 19
  407.25485 6.0 6
  410.27032 16.0 16
  411.27438 6.0 6
  420.25702 49.0 49
  421.25552 13.0 13
  422.2692 5.0 5
  434.24976 13.0 13
  438.25098 21.0 21
  438.26889 84.0 84
  439.26788 28.0 28
  439.28729 6.0 6
  440.28577 8.0 8
  456.2775 263.0 263
  457.2803 86.0 86
  458.28305 23.0 23
  474.2894 18.0 18
  475.29669 7.0 7
  490.32019 7.0 7
  524.33344 10.0 10
  536.29626 6.0 6
  536.31262 8.0 8
  540.32397 34.0 34
  540.34619 21.0 21
  541.32782 6.0 6
  541.34827 14.0 14
  542.35406 24.0 24
  554.30823 19.0 19
  554.32739 15.0 15
  555.30414 11.0 11
  555.3324 7.0 7
  558.24921 7.0 7
  558.29443 28.0 28
  558.3454 1000.0 999
  558.42029 6.0 6
  559.2998 10.0 10
  559.34943 402.0 402
  560.35553 117.0 117
  561.3598 18.0 18
  572.32397 100.0 100
  573.3205 21.0 21
  573.34332 16.0 16
  574.32983 7.0 7
  574.35321 6.0 6
  576.35645 156.0 156
  577.35925 58.0 58
  578.3642 13.0 13
  590.33752 25.0 25
  591.35321 6.0 6
  656.3587 7.0 7
  656.38867 9.0 9
  674.34076 5.0 5
  674.39722 96.0 96
  675.39594 41.0 41
  676.40155 9.0 9
  692.31696 7.0 7
  692.3443 17.0 17
  692.4021 574.0 573
  693.31805 5.0 5
  693.3573 13.0 13
  693.40656 251.0 251
  694.41058 65.0 65
  695.41266 17.0 17
  710.41547 131.0 131
//