ACCESSION: MSBNK-RIKEN-PR301841
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$SPLASH: splash10-0a4i-0000019000-f9cd1a252615b4bbb280
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  149.09909 8.0 8
  174.086 11.0 11
  175.0864 6.0 6
  176.10052 6.0 6
  253.09491 8.0 8
  266.09534 5.0 5
  266.11447 5.0 5
  267.10162 6.0 6
  281.11691 8.0 8
  284.11557 15.0 15
  284.12683 11.0 11
  297.12543 10.0 10
  297.13843 25.0 25
  298.13245 12.0 12
  298.14709 6.0 6
  310.13199 6.0 6
  359.14182 5.0 5
  366.82138 8.0 8
  386.18213 13.0 13
  387.19586 7.0 7
  400.1669 6.0 6
  413.68643 7.0 7
  424.17844 6.0 6
  426.022 8.0 8
  426.1669 10.0 10
  427.1525 6.0 6
  438.18219 6.0 6
  445.18329 6.0 6
  505.19626 5.0 5
  532.22931 7.0 7
  533.21436 13.0 13
  546.1546 7.0 7
  550.25861 5.0 5
  563.23767 5.0 5
  564.20331 10.0 10
  564.245 60.0 60
  565.24585 19.0 19
  566.11292 7.0 7
  566.23889 10.0 10
  566.25714 20.0 20
  566.27478 12.0 12
  567.22961 7.0 7
  608.34241 8.0 8
  609.18573 7.0 7
  609.21735 10.0 10
  609.29724 1000.0 999
//