ACCESSION: MSBNK-RIKEN-PR300971
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$SPLASH: splash10-052r-2900000000-8380b75bc59829e05a20
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.04122 18.0 18
  67.05266 7.0 7
  68.04978 8.0 8
  73.06573 6.0 6
  77.03957 10.0 10
  79.05772 15.0 15
  80.04986 37.0 37
  80.05605 6.0 6
  81.05225 5.0 5
  82.05418 9.0 9
  82.06627 81.0 81
  86.05937 12.0 12
  91.05681 24.0 24
  93.05878 10.0 10
  93.07041 17.0 17
  94.06613 318.0 318
  95.05169 5.0 5
  95.07317 146.0 146
  96.0818 287.0 287
  103.05257 16.0 16
  108.08067 120.0 120
  109.06416 15.0 15
  109.08303 7.0 7
  110.06013 16.0 16
  110.06678 14.0 14
  110.09802 10.0 10
  112.06968 11.0 11
  112.07713 15.0 15
  118.06662 13.0 13
  120.06508 12.0 12
  120.08157 502.0 501
  121.06979 6.0 6
  121.0882 63.0 63
  122.08599 6.0 6
  122.0986 9.0 9
  124.08028 5.0 5
  138.06282 5.0 5
  138.0914 1000.0 999
  139.09804 398.0 398
  140.09578 14.0 14
  140.10666 34.0 34
  156.08 16.0 16
  156.10201 971.0 970
  157.10611 110.0 110
  192.13416 5.0 5
  210.1496 7.0 7
  300.17776 53.0 53
//