ACCESSION: MSBNK-RIKEN-PR300951
RECORD_TITLE: Rinderine; 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$NAME: Rinderine
CH$COMPOUND_CLASS: Alkaloids and derivatives
CH$FORMULA: C₁₅H₂₅NO₅
CH$EXACT_MASS: 299.367
CH$SMILES: CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12
CH$IUPAC: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1
CH$LINK: INCHIKEY SFVVQRJOGUKCEG-ZRQNBYAXSA-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 2.7496
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 300.1805494

PK$SPLASH: splash10-052r-3900000000-bf8d23a0f2c208a14ea6
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.05543 8.0 8
  73.06141 5.0 5
  79.05613 8.0 8
  80.04443 10.0 10
  80.05123 28.0 28
  81.05922 7.0 7
  81.07279 9.0 9
  82.06683 136.0 136
  86.06087 21.0 21
  92.04778 15.0 15
  93.0706 10.0 10
  94.06503 323.0 323
  95.07291 169.0 169
  96.08137 286.0 286
  97.08559 17.0 17
  103.05688 10.0 10
  108.0817 97.0 97
  108.08675 37.0 37
  109.0658 15.0 15
  109.07911 6.0 6
  109.08644 10.0 10
  109.09454 6.0 6
  110.06064 19.0 19
  110.06709 9.0 9
  110.09198 8.0 8
  112.07786 26.0 26
  117.09317 5.0 5
  118.06005 11.0 11
  118.0685 6.0 6
  119.07336 7.0 7
  120.06213 5.0 5
  120.08147 429.0 429
  121.08624 60.0 60
  121.09506 10.0 10
  122.09847 8.0 8
  138.06595 5.0 5
  138.07326 6.0 6
  138.0916 1000.0 999
  139.09848 324.0 324
  140.09923 19.0 19
  140.1069 17.0 17
  156.10292 900.0 899
  157.10611 85.0 85
  236.16969 6.0 6
  300.17108 20.0 20
  300.18777 29.0 29
//