ACCESSION: MSBNK-RIKEN-PR301812
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$SPLASH: splash10-0a4i-0010029000-65ec88700f3e15a02d00
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  177.06848 6.0 6
  192.10355 6.0 6
  193.1088 5.0 5
  221.05815 6.0 6
  252.0759 5.0 5
  266.12244 7.0 7
  268.06104 6.0 6
  279.11459 6.0 6
  282.10095 6.0 6
  282.1109 7.0 7
  284.13226 14.0 14
  285.10876 8.0 8
  285.12622 5.0 5
  288.81421 5.0 5
  289.09109 6.0 6
  295.12329 19.0 19
  297.12607 16.0 16
  297.13586 11.0 11
  297.14771 11.0 11
  298.13547 7.0 7
  299.13535 5.0 5
  307.1228 6.0 6
  308.11908 6.0 6
  310.15689 6.0 6
  311.08566 5.0 5
  323.15567 7.0 7
  325.17456 5.0 5
  363.10367 6.0 6
  369.4415 11.0 11
  386.14307 6.0 6
  386.16367 5.0 5
  386.18085 11.0 11
  387.17462 14.0 14
  396.14667 5.0 5
  397.14667 5.0 5
  398.13544 9.0 9
  398.17157 5.0 5
  400.17285 5.0 5
  411.15192 5.0 5
  412.18552 7.0 7
  413.17038 5.0 5
  425.17685 8.0 8
  442.228 5.0 5
  444.05704 5.0 5
  456.16046 7.0 7
  457.21164 5.0 5
  490.19266 5.0 5
  501.95825 12.0 12
  505.18765 7.0 7
  505.22778 7.0 7
  506.07388 5.0 5
  520.21075 8.0 8
  521.22913 10.0 10
  522.20892 6.0 6
  523.216 6.0 6
  534.1972 5.0 5
  534.22198 6.0 6
  552.25244 5.0 5
  553.23969 6.0 6
  564.22314 18.0 18
  564.24377 64.0 64
  565.23267 27.0 27
  566.19794 5.0 5
  566.26538 19.0 19
  566.27917 7.0 7
  577.25861 9.0 9
  578.26385 6.0 6
  607.7395 5.0 5
  608.71851 5.0 5
  609.23553 18.0 18
  609.29407 1000.0 999
//