ACCESSION: MSBNK-RIKEN-PR300052
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$SPLASH: splash10-00di-0039000000-656c9042537afaee264d
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  59.04996 18.0 18
  70.06457 15.0 15
  168.08258 18.0 18
  193.08775 7.0 7
  194.09605 32.0 32
  206.0974 5.0 5
  208.07388 6.0 6
  208.11301 41.0 41
  209.10661 5.0 5
  209.1167 14.0 14
  218.09598 8.0 8
  220.06767 9.0 9
  220.07468 25.0 25
  220.11259 23.0 23
  221.08293 10.0 10
  221.11873 7.0 7
  222.09091 18.0 18
  222.10318 8.0 8
  222.13071 6.0 6
  223.12814 9.0 9
  234.09171 21.0 21
  234.11943 6.0 6
  234.13292 5.0 5
  235.093 7.0 7
  235.12628 8.0 8
  236.10663 21.0 21
  237.10768 8.0 8
  237.13962 8.0 8
  246.09096 98.0 98
  247.09308 24.0 24
  248.10686 41.0 41
  263.11838 20.0 20
  263.15988 7.0 7
  265.13159 6.0 6
  268.1246 7.0 7
  268.13406 19.0 19
  269.12616 13.0 13
  291.14728 7.0 7
  323.12384 9.0 9
  323.17572 1000.0 999
  323.22751 20.0 20
  324.17902 230.0 230
  325.18286 28.0 28
  355.20148 15.0 15
//