ACCESSION: MSBNK-RIKEN-PR301828
RECORD_TITLE: (+)-Tubocurarine chloride; 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$NAME: (+)-Tubocurarine chloride
CH$COMPOUND_CLASS: Diarylethers
CH$FORMULA: C₃₇H₄₀N₂O₆
CH$EXACT_MASS: 608.735
CH$SMILES: COC1=C([O-])C2=C3[C@@H](CC4=CC(OC5=C(OC)C=C6CCN(C)[C@@H](CC7=CC=C(O2)C=C7)C6=C5)=C(O)C=C4)[N+](C)(C)CCC3=C1
CH$IUPAC: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/t28-,29+/m0/s1
CH$LINK: INCHIKEY JFJZZMVDLULRGK-URLMMPGGSA-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 3.406667
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 609.2959135

PK$SPLASH: splash10-0a4i-0000019000-15439f91ab8d5d6f0227
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  58.06538 8.0 8
  173.99934 6.0 6
  175.01787 12.0 12
  175.10226 5.0 5
  240.07571 10.0 10
  251.07236 9.0 9
  266.12814 6.0 6
  271.14536 6.0 6
  282.11011 6.0 6
  283.12173 6.0 6
  284.12442 14.0 14
  284.13834 7.0 7
  295.10703 6.0 6
  297.1264 15.0 15
  297.1438 12.0 12
  298.13443 11.0 11
  309.13727 6.0 6
  310.13797 17.0 17
  319.85638 6.0 6
  339.27399 8.0 8
  364.70377 5.0 5
  365.25143 7.0 7
  386.1575 15.0 15
  386.17087 15.0 15
  386.18564 18.0 18
  387.18307 9.0 9
  401.18826 8.0 8
  428.17438 6.0 6
  458.19272 11.0 11
  470.00745 6.0 6
  497.19736 7.0 7
  503.2883 6.0 6
  519.19232 16.0 16
  521.17334 5.0 5
  521.19653 5.0 5
  522.19147 5.0 5
  522.21411 6.0 6
  523.18726 7.0 7
  533.22375 7.0 7
  534.18701 7.0 7
  538.73383 5.0 5
  548.21619 17.0 17
  564.20392 7.0 7
  564.22815 5.0 5
  564.25018 44.0 44
  565.22717 15.0 15
  565.24927 10.0 10
  565.75916 6.0 6
  566.24542 30.0 30
  567.23969 8.0 8
  567.2887 10.0 10
  568.26514 7.0 7
  577.28033 5.0 5
  609.26385 104.0 104
  609.30048 1000.0 999
  609.37183 18.0 18
//