ACCESSION: MSBNK-RIKEN-PR300097
RECORD_TITLE: Kopsinoline; 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$NAME: Kopsinoline
CH$COMPOUND_CLASS: Aspidofractine alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.45
CH$SMILES: COC(=O)[C@@H]1C[C@@]23CCC[N@@]4(=O)CC[C@@]5([C@@H]24)C2=CC=CC=C2N[C@@]15CC3
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-17(24)15-13-19-7-4-11-23(25)12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18+,19-,20-,21-,23+/m0/s1
CH$LINK: INCHIKEY KWXHCCIXBUPHTG-ICLMVOIRSA-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 4.177267
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 355.2016192

PK$SPLASH: splash10-00di-0910000000-a8c8e9898b267a9a75df
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  69.07024 23.0 23
  79.0536 10.0 10
  80.05138 6.0 6
  81.05832 9.0 9
  81.06335 5.0 5
  93.0681 10.0 10
  94.066 36.0 36
  95.07082 16.0 16
  95.08439 10.0 10
  96.08098 21.0 21
  107.07158 6.0 6
  108.07189 5.0 5
  108.08101 41.0 41
  109.06713 9.0 9
  109.08813 235.0 235
  110.09374 32.0 32
  122.09067 6.0 6
  122.09957 14.0 14
  124.07343 7.0 7
  124.11148 1000.0 999
  125.11389 79.0 79
  125.12261 11.0 11
  128.05582 8.0 8
  129.06859 30.0 30
  136.11368 8.0 8
  142.06471 7.0 7
  144.08084 5.0 5
  145.07945 5.0 5
  154.05957 20.0 20
  155.06865 30.0 30
  156.07204 18.0 18
  156.08025 100.0 100
  156.90208 7.0 7
  167.07698 5.0 5
  168.07472 17.0 17
  169.07538 5.0 5
  169.08287 5.0 5
  180.08012 15.0 15
  180.09035 5.0 5
  182.0827 8.0 8
  182.09959 8.0 8
  183.0685 30.0 30
  192.08598 9.0 9
  193.0806 7.0 7
  194.09775 15.0 15
  195.09021 7.0 7
  205.08459 9.0 9
  206.06519 8.0 8
  206.09901 13.0 13
  209.10655 21.0 21
  216.09859 8.0 8
  218.09637 9.0 9
  221.0782 8.0 8
  221.08818 6.0 6
  221.10374 11.0 11
  222.08958 6.0 6
  222.11102 6.0 6
  223.11304 12.0 12
  223.12535 8.0 8
  224.13866 5.0 5
  234.08885 5.0 5
  234.12218 7.0 7
  235.11722 7.0 7
  235.12938 7.0 7
  237.14027 10.0 10
  238.07881 7.0 7
  249.13919 14.0 14
  251.14276 5.0 5
  263.15222 6.0 6
  294.14032 7.0 7
  305.16913 6.0 6
//