ACCESSION: MSBNK-RIKEN-PR301851
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$SPLASH: splash10-02ms-0494220000-c5a39006a5a3c24e93cd
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  105.06738 107.0 107
  122.07114 89.0 89
  131.04407 71.0 71
  135.08214 64.0 64
  137.05734 96.0 96
  140.36301 71.0 71
  144.08235 117.0 117
  146.08203 85.0 85
  147.09924 60.0 60
  157.07872 82.0 82
  158.07214 93.0 93
  160.07475 206.0 206
  160.08542 117.0 117
  161.08702 75.0 75
  162.06427 71.0 71
  162.08983 82.0 82
  172.08194 93.0 93
  174.08919 1000.0 999
  175.09798 185.0 185
  176.10382 242.0 242
  189.07774 71.0 71
  189.11459 121.0 121
  189.85367 68.0 68
  190.08495 103.0 103
  190.09641 96.0 96
  191.19531 68.0 68
  192.10193 192.0 192
  199.60997 60.0 60
  204.12268 93.0 93
  223.07784 71.0 71
  223.11613 71.0 71
  224.07616 64.0 64
  226.11465 64.0 64
  226.68373 96.0 96
  227.08138 100.0 100
  234.47626 64.0 64
  235.11253 75.0 75
  237.08258 103.0 103
  239.13336 85.0 85
  240.07787 64.0 64
  241.08926 78.0 78
  251.10414 89.0 89
  252.10814 64.0 64
  253.08835 246.0 246
  255.10027 71.0 71
  257.07416 132.0 132
  263.09656 64.0 64
  264.08533 71.0 71
  265.0773 68.0 68
  265.0907 78.0 78
  266.06079 89.0 89
  266.08292 71.0 71
  266.10858 238.0 238
  266.11734 509.0 508
  266.12833 260.0 260
  267.10373 132.0 132
  267.11938 64.0 64
  268.10236 121.0 121
  274.11008 100.0 100
  278.09558 75.0 75
  279.10428 299.0 299
  279.12473 242.0 242
  280.09656 75.0 75
  281.09647 64.0 64
  281.10974 89.0 89
  282.06235 75.0 75
  282.11108 192.0 192
  282.12015 53.0 53
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  283.11646 317.0 317
  284.12347 64.0 64
  284.1326 82.0 82
  293.12125 85.0 85
  294.10425 128.0 128
  294.8288 82.0 82
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  295.12827 60.0 60
  295.32159 117.0 117
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  297.11108 110.0 110
  297.13208 573.0 572
  297.14612 352.0 352
  298.14835 71.0 71
  299.07938 64.0 64
  308.12759 395.0 395
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  310.15991 82.0 82
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  314.07523 60.0 60
  315.12222 71.0 71
  317.09366 89.0 89
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  357.15891 100.0 100
  364.13187 89.0 89
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  385.1427 157.0 157
  385.15536 71.0 71
  385.17999 110.0 110
  386.15964 78.0 78
  386.17712 577.0 576
  387.18179 142.0 142
  397.14972 60.0 60
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  412.18588 75.0 75
  413.13791 82.0 82
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  416.17102 71.0 71
  426.18143 64.0 64
  429.13257 142.0 142
  437.14941 64.0 64
  443.1348 85.0 85
  443.17728 71.0 71
  447.15125 64.0 64
  458.18311 246.0 246
  459.03598 114.0 114
  459.21591 189.0 189
  470.2131 89.0 89
  471.25128 68.0 68
  477.18652 60.0 60
  481.22705 82.0 82
  502.15302 82.0 82
  504.22107 64.0 64
  505.28864 68.0 68
  507.18674 75.0 75
  517.19812 110.0 110
  519.18854 71.0 71
  519.20508 82.0 82
  521.10449 60.0 60
  531.20483 68.0 68
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  533.17969 64.0 64
  533.19916 160.0 160
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  547.21509 132.0 132
  548.15247 93.0 93
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  549.21985 82.0 82
  550.22046 85.0 85
  550.237 68.0 68
  551.21613 71.0 71
  562.2049 68.0 68
  563.26361 89.0 89
//