ACCESSION: MSBNK-RIKEN-PR300956
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$SPLASH: splash10-007o-9500000000-ea7322a80171c8b7383e
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  53.03667 10.0 10
  56.04948 9.0 9
  57.07051 10.0 10
  57.88104 9.0 9
  65.0426 35.0 35
  66.04973 9.0 9
  67.03744 18.0 18
  67.0442 149.0 149
  67.05167 41.0 41
  67.05582 68.0 68
  67.06223 16.0 16
  68.0442 18.0 18
  68.05045 26.0 26
  68.06399 14.0 14
  69.04582 11.0 11
  69.07314 9.0 9
  77.03973 22.0 22
  77.04474 14.0 14
  78.03636 42.0 42
  78.13039 10.0 10
  79.054 11.0 11
  79.05862 15.0 15
  80.03372 9.0 9
  80.05023 511.0 510
  80.57087 13.0 13
  80.62385 9.0 9
  81.0549 60.0 60
  81.06036 38.0 38
  81.07049 57.0 57
  82.06469 252.0 252
  82.07082 98.0 98
  82.55374 11.0 11
  82.89993 10.0 10
  83.051 9.0 9
  83.06213 10.0 10
  83.06957 34.0 34
  83.93716 9.0 9
  84.04306 10.0 10
  84.28009 9.0 9
  85.05402 23.0 23
  86.06032 41.0 41
  86.07056 18.0 18
  87.066 11.0 11
  91.05587 159.0 159
  91.98001 11.0 11
  92.01852 12.0 12
  92.02976 12.0 12
  92.05138 98.0 98
  93.04852 11.0 11
  93.0565 61.0 61
  93.07143 48.0 48
  94.06593 1000.0 999
  95.05057 10.0 10
  95.07227 340.0 340
  95.66472 9.0 9
  96.07805 119.0 119
  96.08308 177.0 177
  96.10078 10.0 10
  97.07761 32.0 32
  97.08454 17.0 17
  103.05206 12.0 12
  103.05917 64.0 64
  108.06653 9.0 9
  108.08121 451.0 451
  109.06388 10.0 10
  109.06895 20.0 20
  109.07661 12.0 12
  110.06178 10.0 10
  110.0689 23.0 23
  110.0978 26.0 26
  110.58421 9.0 9
  112.06821 51.0 51
  112.08085 12.0 12
  118.05685 9.0 9
  118.06505 60.0 60
  119.06989 20.0 20
  119.07796 31.0 31
  120.0815 698.0 697
  120.1037 9.0 9
  120.97601 9.0 9
  121.06586 29.0 29
  121.08506 139.0 139
  122.80083 14.0 14
  126.09303 11.0 11
  127.09193 10.0 10
  128.52438 11.0 11
  138.07874 11.0 11
  138.09489 185.0 185
  139.09648 42.0 42
  139.10379 38.0 38
  140.09872 11.0 11
  156.08682 9.0 9
  156.10243 142.0 142
  157.10524 11.0 11
//