ACCESSION: MSBNK-RIKEN-PR300072
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$SPLASH: splash10-00di-0913000000-e715b77c7534576353b6
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  108.08195 13.0 13
  109.08781 78.0 78
  110.09534 10.0 10
  124.08765 6.0 6
  124.11166 1000.0 999
  124.14548 9.0 9
  125.11404 107.0 107
  135.10378 6.0 6
  136.11276 20.0 20
  137.11775 8.0 8
  156.07939 10.0 10
  209.10573 14.0 14
  215.09177 11.0 11
  216.10179 11.0 11
  223.125 11.0 11
  224.12474 5.0 5
  224.13164 12.0 12
  237.14053 11.0 11
  251.15416 29.0 29
  252.15477 17.0 17
  252.16617 6.0 6
  265.17398 5.0 5
  278.14017 8.0 8
  279.17474 8.0 8
  279.1861 11.0 11
  305.16467 22.0 22
  306.17276 6.0 6
  309.16147 16.0 16
  310.16714 86.0 86
  311.17166 12.0 12
  337.1908 40.0 40
  338.19812 193.0 193
  339.20236 53.0 53
  340.20868 7.0 7
  355.202 117.0 117
//