ACCESSION: MSBNK-RIKEN-PR300033
RECORD_TITLE: 19S-Methoxytubotaiwine; 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$NAME: 19S-Methoxytubotaiwine
CH$COMPOUND_CLASS: Strychnos alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.45
CH$SMILES: CO[C@H](C)C1[C@H]2N3CC[C@@]22C(NC4=CC=CC=C24)=C([C@H]1CC3)C(=O)OC
CH$IUPAC: InChI=1S/C21H26N2O3/c1-12(25-2)16-13-8-10-23-11-9-21(19(16)23)14-6-4-5-7-15(14)22-18(21)17(13)20(24)26-3/h4-7,12-13,16,19,22H,8-11H2,1-3H3/t12-,13+,16?,19-,21-/m1/s1
CH$LINK: INCHIKEY LTOOPESWVADEAE-JHOCLNBPSA-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 4.5546
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 355.2016192

PK$SPLASH: splash10-00di-0039000000-cc10e0c821d34d56494d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  59.04857 12.0 12
  70.06445 14.0 14
  168.08034 15.0 15
  182.09671 5.0 5
  194.09636 33.0 33
  195.10307 6.0 6
  208.11227 39.0 39
  209.10973 10.0 10
  219.09857 8.0 8
  220.07622 30.0 30
  220.099 8.0 8
  220.11382 16.0 16
  221.0829 10.0 10
  221.11584 8.0 8
  222.08943 27.0 27
  222.12711 10.0 10
  230.09833 7.0 7
  234.092 29.0 29
  234.12073 9.0 9
  234.13165 9.0 9
  235.12378 6.0 6
  236.10789 19.0 19
  237.13843 12.0 12
  246.09221 107.0 107
  246.12994 7.0 7
  247.09596 24.0 24
  247.12791 6.0 6
  248.10757 47.0 47
  249.11073 8.0 8
  262.12292 6.0 6
  263.11963 24.0 24
  263.15543 11.0 11
  268.13275 12.0 12
  268.14331 6.0 6
  269.13303 11.0 11
  291.14713 7.0 7
  295.15109 5.0 5
  295.17883 5.0 5
  323.11026 5.0 5
  323.12936 8.0 8
  323.17514 1000.0 999
  323.22656 21.0 21
  324.17844 219.0 219
  325.18225 32.0 32
  355.19495 9.0 9
  355.20654 9.0 9
//