ACCESSION: MSBNK-RIKEN-PR300238
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$SPLASH: splash10-0002-0498000000-bc9bf9bbb94324c7021f
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  96.08434 10.0 10
  120.07288 14.0 14
  120.0815 8.0 8
  130.06432 92.0 92
  130.47752 7.0 7
  131.06935 16.0 16
  132.06239 15.0 15
  132.07483 47.0 47
  132.08521 75.0 75
  133.07776 7.0 7
  139.52831 10.0 10
  140.04541 8.0 8
  142.0575 12.0 12
  144.08145 84.0 84
  145.08783 6.0 6
  156.07324 20.0 20
  156.08276 10.0 10
  158.0802 7.0 7
  159.08498 13.0 13
  160.09811 7.0 7
  166.3817 10.0 10
  167.05103 10.0 10
  168.08197 78.0 78
  168.09273 7.0 7
  170.09293 12.0 12
  172.08978 6.0 6
  172.09772 12.0 12
  173.1008 71.0 71
  173.11021 75.0 75
  174.10339 13.0 13
  174.1115 20.0 20
  175.12355 20.0 20
  180.08128 34.0 34
  181.0869 6.0 6
  183.08324 11.0 11
  183.09482 11.0 11
  183.10234 12.0 12
  185.09579 6.0 6
  187.12076 31.0 31
  188.13118 11.0 11
  193.11426 9.0 9
  197.11353 7.0 7
  199.10756 7.0 7
  199.12317 20.0 20
  206.07634 10.0 10
  207.07301 17.0 17
  207.10049 9.0 9
  208.11374 12.0 12
  209.11571 7.0 7
  210.11716 10.0 10
  211.10287 9.0 9
  211.12241 129.0 129
  215.08475 7.0 7
  215.15495 7.0 7
  217.0808 9.0 9
  217.09364 12.0 12
  218.07756 8.0 8
  219.08791 8.0 8
  219.09779 8.0 8
  224.13036 8.0 8
  230.08746 8.0 8
  231.10347 6.0 6
  232.09065 38.0 38
  232.10593 81.0 81
  233.09555 8.0 8
  233.10857 104.0 104
  233.11812 65.0 65
  236.13382 8.0 8
  239.35945 7.0 7
  242.09024 7.0 7
  244.09076 10.0 10
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  244.13925 15.0 15
  245.08937 6.0 6
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  246.29314 11.0 11
  247.10286 17.0 17
  247.11322 32.0 32
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  248.13731 11.0 11
  253.04341 7.0 7
  254.10809 13.0 13
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  255.09608 18.0 18
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  258.11444 25.0 25
  259.10504 19.0 19
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  272.45663 7.0 7
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  273.11908 7.0 7
  273.13617 41.0 41
  274.12518 7.0 7
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  283.12079 9.0 9
  285.14001 142.0 142
  285.16794 7.0 7
  286.08517 9.0 9
  286.09998 6.0 6
  286.14331 80.0 80
  286.31479 7.0 7
  287.1492 25.0 25
  288.15924 15.0 15
  288.4584 6.0 6
  290.1619 55.0 55
  290.17252 66.0 66
  290.69391 7.0 7
  291.16281 8.0 8
  304.1846 64.0 64
  316.17938 291.0 291
  316.19308 102.0 102
  317.17377 15.0 15
  317.18753 61.0 61
  317.19812 25.0 25
  319.18396 12.0 12
  331.93832 6.0 6
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  346.21078 17.0 17
  347.19949 23.0 23
  347.22287 1000.0 999
  347.38391 6.0 6
//