ACCESSION: MSBNK-RIKEN-PR300278
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$SPLASH: splash10-0002-0698000000-668491ff366d8a9fb448
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  84.08126 12.0 12
  96.08116 19.0 19
  115.04735 6.0 6
  115.0547 7.0 7
  120.08286 13.0 13
  130.06377 110.0 110
  130.06982 34.0 34
  131.06328 41.0 41
  131.07196 15.0 15
  132.06641 5.0 5
  132.08014 61.0 61
  132.08965 17.0 17
  143.07759 19.0 19
  144.06033 7.0 7
  144.07419 42.0 42
  144.08157 79.0 79
  145.08246 7.0 7
  145.08955 11.0 11
  146.65776 6.0 6
  147.09435 6.0 6
  158.07549 8.0 8
  159.08917 6.0 6
  160.09471 8.0 8
  168.06702 10.0 10
  168.07571 44.0 44
  168.08646 10.0 10
  170.09041 11.0 11
  172.07986 6.0 6
  172.09158 12.0 12
  173.10481 168.0 168
  174.10989 27.0 27
  175.10051 7.0 7
  175.10963 22.0 22
  175.12582 10.0 10
  175.13826 11.0 11
  176.1264 9.0 9
  180.07841 20.0 20
  181.07994 7.0 7
  182.08679 7.0 7
  182.10049 24.0 24
  183.08339 13.0 13
  183.09485 32.0 32
  183.31194 8.0 8
  185.10614 50.0 50
  187.12151 5.0 5
  196.06276 13.0 13
  196.13823 10.0 10
  197.09546 6.0 6
  197.1024 7.0 7
  199.12166 24.0 24
  207.0956 9.0 9
  209.09425 7.0 7
  209.10583 12.0 12
  210.11208 15.0 15
  211.11644 40.0 40
  211.12518 60.0 60
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  215.15279 6.0 6
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  290.16721 94.0 94
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  304.17694 56.0 56
  304.19525 14.0 14
  305.19308 33.0 33
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  316.17731 229.0 229
  316.18878 78.0 78
  316.61362 6.0 6
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  317.18707 53.0 53
  317.31195 6.0 6
  324.13058 5.0 5
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  347.16751 5.0 5
  347.18677 24.0 24
  347.22363 1000.0 999
//