MassBank Record: PR301820



 (+)-Tubocurarine chloride; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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-SA NC
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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)