ACCESSION: MSBNK-RIKEN-PR300013
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$SPLASH: splash10-00di-0039000000-545527a192fcf7965399
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  59.0476 10.0 10
  59.05174 7.0 7
  70.06448 12.0 12
  168.08159 17.0 17
  194.09612 30.0 30
  194.10352 9.0 9
  195.10159 10.0 10
  206.09026 5.0 5
  208.11064 40.0 40
  209.10909 7.0 7
  209.1174 8.0 8
  217.08925 6.0 6
  218.09424 9.0 9
  218.10258 6.0 6
  219.09616 5.0 5
  220.07579 36.0 36
  220.11185 25.0 25
  221.0789 8.0 8
  221.11569 7.0 7
  222.09164 24.0 24
  222.11983 10.0 10
  223.12372 5.0 5
  230.09323 7.0 7
  234.08994 20.0 20
  234.12994 9.0 9
  235.09317 5.0 5
  235.12733 10.0 10
  236.10751 27.0 27
  237.1037 5.0 5
  237.13838 11.0 11
  246.0918 103.0 103
  247.09341 26.0 26
  247.10805 5.0 5
  248.10699 36.0 36
  254.11591 6.0 6
  262.11942 11.0 11
  263.12033 19.0 19
  263.14908 8.0 8
  263.16132 6.0 6
  268.13443 22.0 22
  269.12851 9.0 9
  280.1301 7.0 7
  295.14462 7.0 7
  323.13599 6.0 6
  323.17532 1000.0 999
  323.22775 22.0 22
  324.1785 236.0 236
  325.18106 25.0 25
  355.20129 12.0 12
  355.21414 5.0 5
//