ACCESSION: MSBNK-RIKEN-PR300976
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$SPLASH: splash10-059x-9700000000-591d345dd2052de37568
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  55.05512 13.0 13
  56.05091 11.0 11
  65.04243 12.0 12
  65.16077 11.0 11
  67.02862 21.0 21
  67.04063 113.0 113
  67.04594 40.0 40
  67.05505 75.0 75
  68.04725 60.0 60
  68.05483 33.0 33
  74.06442 11.0 11
  77.01637 13.0 13
  77.0292 17.0 17
  77.03929 75.0 75
  78.01083 14.0 14
  78.03617 28.0 28
  78.67886 15.0 15
  79.05323 72.0 72
  80.04091 22.0 22
  80.05046 486.0 486
  81.05634 98.0 98
  81.07209 77.0 77
  81.79366 18.0 18
  82.05611 17.0 17
  82.06371 130.0 130
  82.06798 174.0 174
  83.0527 13.0 13
  83.07545 26.0 26
  84.04577 19.0 19
  85.05521 15.0 15
  85.24357 18.0 18
  86.06087 67.0 67
  91.04382 20.0 20
  91.05416 125.0 125
  92.05267 44.0 44
  92.54745 11.0 11
  93.05046 22.0 22
  93.05904 28.0 28
  93.06478 18.0 18
  93.0749 32.0 32
  94.06586 1000.0 999
  94.08143 31.0 31
  95.04636 17.0 17
  95.05236 22.0 22
  95.07031 154.0 154
  95.07597 178.0 178
  96.04114 17.0 17
  96.06656 15.0 15
  96.08021 266.0 266
  97.06389 13.0 13
  98.05429 15.0 15
  99.06797 11.0 11
  103.05401 42.0 42
  103.05976 30.0 30
  105.05368 13.0 13
  105.05929 17.0 17
  106.06467 34.0 34
  108.06354 16.0 16
  108.07397 70.0 70
  108.08087 405.0 405
  108.35368 32.0 32
  109.0687 30.0 30
  109.08508 49.0 49
  110.04917 25.0 25
  110.05585 28.0 28
  110.06451 20.0 20
  110.07012 13.0 13
  110.07784 28.0 28
  110.09646 46.0 46
  111.06483 12.0 12
  112.07256 70.0 70
  113.07883 15.0 15
  117.06293 15.0 15
  118.06511 130.0 130
  119.06836 32.0 32
  120.04128 13.0 13
  120.06146 14.0 14
  120.07954 787.0 786
  120.08634 178.0 178
  121.06634 14.0 14
  121.08162 62.0 62
  121.08998 53.0 53
  122.09946 15.0 15
  126.08752 12.0 12
  136.08272 20.0 20
  138.09093 246.0 246
  139.09955 88.0 88
  156.08945 14.0 14
  156.10304 308.0 308
  156.11641 26.0 26
  157.09787 13.0 13
  157.11281 15.0 15
  175.01933 15.0 15
  260.66504 12.0 12
//