ACCESSION: MSBNK-RIKEN-PR300148
RECORD_TITLE: Koumine; 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$NAME: Koumine
CH$COMPOUND_CLASS: 3-alkylindoles
CH$FORMULA: C₂₀H₂₂N₂O
CH$EXACT_MASS: 306.409
CH$SMILES: CN1C[C@@]2(C=C)[C@@H]3C[C@@H]4OC[C@@H]3[C@@H]1C[C@]21C4=NC2=CC=CC=C12
CH$IUPAC: InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1
CH$LINK: INCHIKEY VTLYEMHGPMGUOT-XMHJOAAQSA-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 3.584467
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 307.1804898

PK$SPLASH: splash10-0a4i-0596000000-9590b8e0fed5b665832e
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  70.06607 34.0 34
  94.06558 6.0 6
  96.08104 23.0 23
  108.07916 18.0 18
  108.08813 7.0 7
  120.07862 21.0 21
  120.08583 7.0 7
  121.08736 8.0 8
  122.09619 7.0 7
  129.06812 12.0 12
  130.06541 27.0 27
  133.08807 9.0 9
  134.09644 15.0 15
  144.08357 19.0 19
  146.09612 17.0 17
  148.11122 12.0 12
  156.07962 7.0 7
  157.08701 8.0 8
  158.09389 8.0 8
  158.10153 5.0 5
  167.07372 65.0 65
  168.08073 68.0 68
  169.0871 26.0 26
  170.089 6.0 6
  170.09743 5.0 5
  173.0858 5.0 5
  176.10612 73.0 73
  177.1138 8.0 8
  178.13029 7.0 7
  180.08089 98.0 98
  181.08397 72.0 72
  181.09155 34.0 34
  182.09047 14.0 14
  182.09862 18.0 18
  183.0914 9.0 9
  192.08022 15.0 15
  193.08925 10.0 10
  194.09291 55.0 55
  194.10246 26.0 26
  195.09631 11.0 11
  195.10837 9.0 9
  196.07008 24.0 24
  196.08086 11.0 11
  196.10011 5.0 5
  196.11525 14.0 14
  197.08292 74.0 74
  198.07877 7.0 7
  198.09595 8.0 8
  204.06781 8.0 8
  204.07819 24.0 24
  204.08876 24.0 24
  205.08228 33.0 33
  205.09258 45.0 45
  206.09454 51.0 51
  206.10532 11.0 11
  207.09294 17.0 17
  207.1086 13.0 13
  208.11343 41.0 41
  209.10968 21.0 21
  217.08502 25.0 25
  217.095 13.0 13
  218.07945 9.0 9
  218.0981 43.0 43
  219.09619 10.0 10
  219.10825 21.0 21
  220.08118 5.0 5
  220.10994 137.0 137
  220.11864 54.0 54
  221.08868 5.0 5
  221.11046 35.0 35
  221.12584 17.0 17
  222.10678 8.0 8
  222.12375 22.0 22
  222.1337 9.0 9
  223.11536 7.0 7
  223.12662 22.0 22
  224.10835 7.0 7
  225.13715 42.0 42
  230.09702 19.0 19
  231.10873 34.0 34
  232.1106 37.0 37
  233.11389 22.0 22
  233.12529 6.0 6
  234.11583 9.0 9
  234.12816 16.0 16
  235.08495 7.0 7
  235.11462 11.0 11
  235.12477 14.0 14
  236.12479 19.0 19
  236.14015 28.0 28
  237.1409 7.0 7
  238.12376 133.0 133
  239.11639 11.0 11
  239.12749 15.0 15
  243.1041 10.0 10
  243.1208 5.0 5
  244.11227 23.0 23
  245.1185 14.0 14
  246.12813 92.0 92
  247.11832 11.0 11
  247.13118 12.0 12
  248.12746 8.0 8
  248.1385 18.0 18
  248.15372 6.0 6
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  251.12839 11.0 11
  258.1283 12.0 12
  261.14651 10.0 10
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  265.14227 7.0 7
  276.13721 14.0 14
  276.15408 7.0 7
  277.16904 33.0 33
  289.16992 6.0 6
  293.12943 5.0 5
  307.13953 6.0 6
  307.18076 1000.0 999
//