ACCESSION: MSBNK-RIKEN-PR300268
RECORD_TITLE: Calycanthine; 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$NAME: Calycanthine
CH$COMPOUND_CLASS: Aminoquinolines and derivatives
CH$FORMULA: C₂₂H₂₆N₄
CH$EXACT_MASS: 346.478
CH$SMILES: CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@]2(CCN4C)[C@@H]1NC1=CC=CC=C31
CH$IUPAC: InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
CH$LINK: INCHIKEY XSYCDVWYEVUDKQ-GXRSIYKFSA-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 2.574817
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 347.2230233

PK$SPLASH: splash10-0abm-0590000000-26d591178f8a9f1f66e8
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  84.05978 18.0 18
  84.08104 23.0 23
  96.07763 71.0 71
  96.08365 31.0 31
  98.08667 32.0 32
  106.06409 23.0 23
  106.33727 72.0 72
  117.05639 28.0 28
  118.06694 49.0 49
  120.07822 28.0 28
  129.07111 21.0 21
  130.05579 47.0 47
  130.06395 250.0 250
  131.06381 20.0 20
  131.0826 28.0 28
  132.07367 152.0 152
  132.08441 176.0 176
  133.07455 26.0 26
  133.08208 31.0 31
  133.08968 40.0 40
  134.10599 24.0 24
  142.06624 58.0 58
  143.07697 19.0 19
  143.20255 18.0 18
  144.05952 32.0 32
  144.0807 689.0 688
  145.0722 21.0 21
  145.08582 132.0 132
  145.33101 31.0 31
  147.09027 18.0 18
  147.22903 23.0 23
  156.07915 138.0 138
  159.09381 32.0 32
  165.14156 31.0 31
  167.07138 33.0 33
  168.07324 27.0 27
  168.0885 72.0 72
  169.51451 21.0 21
  170.09854 113.0 113
  171.08533 19.0 19
  171.09944 29.0 29
  172.08575 33.0 33
  172.10452 115.0 115
  173.09976 123.0 123
  173.11159 650.0 649
  173.12903 36.0 36
  174.09941 30.0 30
  174.1104 23.0 23
  180.06239 55.0 55
  180.07076 26.0 26
  180.07898 18.0 18
  181.08279 18.0 18
  182.09337 66.0 66
  182.101 41.0 41
  183.09065 90.0 90
  183.10126 29.0 29
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  185.09135 33.0 33
  185.10533 57.0 57
  185.11143 58.0 58
  193.09381 18.0 18
  193.78236 25.0 25
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  211.10318 75.0 75
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  211.13676 73.0 73
  212.12416 86.0 86
  216.0813 24.0 24
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  219.09325 18.0 18
  222.11185 39.0 39
  223.12511 111.0 111
  230.0878 21.0 21
  231.1077 77.0 77
  232.0766 18.0 18
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  232.09644 195.0 195
  232.11433 118.0 118
  232.90744 44.0 44
  233.09651 89.0 89
  233.11073 234.0 234
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  234.11621 96.0 96
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  247.12151 726.0 725
  247.14128 53.0 53
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  248.12671 87.0 87
  248.14101 102.0 102
  249.1413 72.0 72
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  257.10278 266.0 266
  258.11267 96.0 96
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  259.12433 1000.0 999
  260.09076 33.0 33
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  268.99951 19.0 19
  269.10818 92.0 92
  269.12149 32.0 32
  269.16592 46.0 46
  269.81311 18.0 18
  270.10248 25.0 25
  270.11349 56.0 56
  270.12595 34.0 34
  270.13605 24.0 24
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  272.12381 18.0 18
  272.56976 29.0 29
  273.13962 250.0 250
  273.14709 136.0 136
  274.1416 114.0 114
  277.72794 29.0 29
  283.09528 25.0 25
  283.1156 21.0 21
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  285.14111 741.0 740
  285.82007 19.0 19
  286.14044 71.0 71
  286.1604 18.0 18
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  287.15976 78.0 78
  289.15768 23.0 23
  290.12057 43.0 43
  290.1553 17.0 17
  290.16736 87.0 87
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  304.18155 81.0 81
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  316.20627 44.0 44
  317.18521 103.0 103
  347.23557 23.0 23
//