ACCESSION: MSBNK-RIKEN-PR300931
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$SPLASH: splash10-052r-2900000000-94e44b2ff74ae832c749
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  67.05374 7.0 7
  79.05487 7.0 7
  80.04896 37.0 37
  81.05784 6.0 6
  82.06619 77.0 77
  83.06879 7.0 7
  86.06144 10.0 10
  91.05353 12.0 12
  92.05486 9.0 9
  93.06836 30.0 30
  94.04797 5.0 5
  94.06622 321.0 321
  95.07285 149.0 149
  96.08151 276.0 276
  97.08334 12.0 12
  103.05334 8.0 8
  103.05924 6.0 6
  105.05719 7.0 7
  108.08262 108.0 108
  109.06564 13.0 13
  110.06014 28.0 28
  110.09464 5.0 5
  110.10162 5.0 5
  112.07739 26.0 26
  118.0605 7.0 7
  118.06712 9.0 9
  120.08142 432.0 432
  121.08599 50.0 50
  138.06065 5.0 5
  138.09222 924.0 923
  139.09799 369.0 369
  140.0836 6.0 6
  140.1002 25.0 25
  140.10637 16.0 16
  156.07607 11.0 11
  156.10361 1000.0 999
  157.10602 92.0 92
  158.11226 7.0 7
  210.14479 6.0 6
  300.18008 48.0 48
//