ACCESSION: MSBNK-RIKEN-PR301834
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$SPLASH: splash10-0a4i-0011069000-e48c74941925568e0126
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  58.06827 7.0 7
  147.07848 8.0 8
  174.09265 11.0 11
  192.09865 11.0 11
  211.07687 10.0 10
  250.10382 11.0 11
  254.10085 14.0 14
  265.10367 7.0 7
  271.20563 8.0 8
  284.12231 11.0 11
  284.1369 9.0 9
  293.12354 7.0 7
  294.10873 11.0 11
  295.1203 8.0 8
  296.11609 7.0 7
  296.13409 10.0 10
  297.12335 23.0 23
  297.14661 13.0 13
  298.12686 19.0 19
  298.14688 7.0 7
  299.14871 9.0 9
  310.93066 7.0 7
  311.14212 9.0 9
  324.09732 11.0 11
  338.94608 11.0 11
  355.77496 12.0 12
  385.14536 11.0 11
  385.16489 8.0 8
  386.16635 17.0 17
  386.18201 42.0 42
  386.19577 13.0 13
  387.16937 7.0 7
  387.18503 7.0 7
  387.20059 9.0 9
  401.16708 8.0 8
  412.1572 8.0 8
  429.2027 9.0 9
  444.18872 7.0 7
  455.20541 10.0 10
  458.19739 10.0 10
  459.20053 7.0 7
  459.23239 8.0 8
  460.2139 8.0 8
  470.79886 13.0 13
  471.12451 9.0 9
  483.35004 7.0 7
  502.19498 8.0 8
  503.23636 11.0 11
  503.27582 13.0 13
  506.16495 9.0 9
  508.17447 13.0 13
  520.16827 10.0 10
  521.18097 7.0 7
  521.21869 14.0 14
  533.17865 9.0 9
  533.19788 28.0 28
  534.19617 15.0 15
  535.14838 7.0 7
  535.24042 7.0 7
  535.62054 7.0 7
  536.19983 7.0 7
  536.22015 19.0 19
  538.2298 11.0 11
  542.4848 9.0 9
  548.19958 9.0 9
  549.22052 7.0 7
  550.21674 13.0 13
  562.63458 7.0 7
  564.14642 9.0 9
  564.18298 14.0 14
  564.24042 161.0 161
  564.89911 7.0 7
  565.20984 7.0 7
  565.23804 60.0 60
  565.25653 40.0 40
  566.19196 7.0 7
  566.2215 8.0 8
  566.25104 27.0 27
  566.27307 25.0 25
  567.22357 8.0 8
  567.2619 34.0 34
  568.29248 13.0 13
  578.25262 7.0 7
  580.07922 14.0 14
  609.19226 8.0 8
  609.29858 1000.0 999
  609.43469 7.0 7
//