ACCESSION: MSBNK-RIKEN-PR301820
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$SPLASH: splash10-0a4i-0012089000-7efac7192bae7543ff00
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  58.05623 10.0 10
  58.06463 16.0 16
  58.06833 8.0 8
  123.04277 8.0 8
  174.08821 10.0 10
  175.10202 8.0 8
  176.04846 9.0 9
  176.12411 16.0 16
  188.08604 9.0 9
  190.08522 6.0 6
  192.10542 25.0 25
  253.09235 9.0 9
  255.10194 8.0 8
  265.10086 6.0 6
  267.09644 8.0 8
  270.1199 12.0 12
  283.13834 10.0 10
  284.12872 33.0 33
  284.14725 7.0 7
  286.14261 9.0 9
  293.09592 13.0 13
  295.08591 6.0 6
  295.134 8.0 8
  296.10956 8.0 8
  297.12015 9.0 9
  297.13583 57.0 57
  298.13028 7.0 7
  298.14969 11.0 11
  308.11261 9.0 9
  310.1333 9.0 9
  310.14749 10.0 10
  318.49631 8.0 8
  334.14191 12.0 12
  341.04797 8.0 8
  342.37347 8.0 8
  355.77618 7.0 7
  356.04425 8.0 8
  357.09625 8.0 8
  374.14932 16.0 16
  380.86908 11.0 11
  385.04462 7.0 7
  385.13531 9.0 9
  385.16019 16.0 16
  386.16855 88.0 88
  386.18079 53.0 53
  386.68497 8.0 8
  386.95099 8.0 8
  387.12024 7.0 7
  387.15237 6.0 6
  387.17966 9.0 9
  387.19235 9.0 9
  398.14178 20.0 20
  402.15961 8.0 8
  411.14456 9.0 9
  412.11951 8.0 8
  412.17609 8.0 8
  412.33142 9.0 9
  415.17688 9.0 9
  423.59366 9.0 9
  424.15491 9.0 9
  429.99118 9.0 9
  442.17337 7.0 7
  444.16867 10.0 10
  444.54306 6.0 6
  458.19302 8.0 8
  460.17093 13.0 13
  503.25037 28.0 28
  507.1785 6.0 6
  508.31058 9.0 9
  509.19183 8.0 8
  517.19739 9.0 9
  521.19238 51.0 51
  521.56952 7.0 7
  522.20398 21.0 21
  522.21539 8.0 8
  523.22028 6.0 6
  523.52136 8.0 8
  524.23035 7.0 7
  524.5426 8.0 8
  533.18597 28.0 28
  533.20892 66.0 66
  533.33649 15.0 15
  534.19647 14.0 14
  535.17139 9.0 9
  535.19861 14.0 14
  535.50757 7.0 7
  535.63147 10.0 10
  536.20721 7.0 7
  547.23425 12.0 12
  549.07648 9.0 9
  550.15997 8.0 8
  550.21851 7.0 7
  550.25037 18.0 18
  554.78943 11.0 11
  564.18628 8.0 8
  564.23889 343.0 343
  565.22308 26.0 26
  565.24396 108.0 108
  565.28699 11.0 11
  566.24615 47.0 47
  566.26459 69.0 69
  567.18347 14.0 14
  567.22534 8.0 8
  567.24182 16.0 16
  567.26422 13.0 13
  567.28864 7.0 7
  577.27954 6.0 6
  585.72137 10.0 10
  598.00751 6.0 6
  608.67279 7.0 7
  608.68811 6.0 6
  608.84973 8.0 8
  609.08698 11.0 11
  609.19836 11.0 11
  609.25153 59.0 59
  609.29535 1000.0 999
  609.35065 12.0 12
//