ACCESSION: MSBNK-RIKEN-PR300258
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$SPLASH: splash10-0002-0497000000-836d1bfd13adb13d1a94
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  70.06503 7.0 7
  96.07942 17.0 17
  106.06452 6.0 6
  118.06649 14.0 14
  119.15023 6.0 6
  130.04489 7.0 7
  130.0529 26.0 26
  130.06358 92.0 92
  131.06999 27.0 27
  132.06273 6.0 6
  132.08018 125.0 125
  133.08926 7.0 7
  142.06485 24.0 24
  144.07127 16.0 16
  144.08153 117.0 117
  145.07748 15.0 15
  145.08417 14.0 14
  156.06627 13.0 13
  156.0779 8.0 8
  156.08519 9.0 9
  158.08209 7.0 7
  167.06956 10.0 10
  168.08025 36.0 36
  170.08195 5.0 5
  170.09248 7.0 7
  172.09259 21.0 21
  172.10448 20.0 20
  173.08635 8.0 8
  173.09857 67.0 67
  173.10976 39.0 39
  174.10837 6.0 6
  174.65948 5.0 5
  175.10915 8.0 8
  175.11688 17.0 17
  175.12747 29.0 29
  180.08322 15.0 15
  181.09175 8.0 8
  182.06374 21.0 21
  182.08722 6.0 6
  183.0843 13.0 13
  183.09355 37.0 37
  183.10458 15.0 15
  184.09837 10.0 10
  185.09802 11.0 11
  185.10695 9.0 9
  187.13326 10.0 10
  194.6395 7.0 7
  196.10228 10.0 10
  197.10757 7.0 7
  198.11124 7.0 7
  211.1021 6.0 6
  211.12128 149.0 149
  211.12953 56.0 56
  212.12131 12.0 12
  212.12923 14.0 14
  212.8876 7.0 7
  218.0769 7.0 7
  219.09398 11.0 11
  219.1028 7.0 7
  223.12779 22.0 22
  230.31956 6.0 6
  231.09039 32.0 32
  231.91859 5.0 5
  232.09116 25.0 25
  232.10544 51.0 51
  232.12338 14.0 14
  232.94194 5.0 5
  233.10361 62.0 62
  233.11293 44.0 44
  234.08336 8.0 8
  234.1082 16.0 16
  235.12138 8.0 8
  243.08171 9.0 9
  243.09402 12.0 12
  244.0872 7.0 7
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  247.10561 13.0 13
  247.1234 112.0 112
  247.13551 23.0 23
  248.11453 18.0 18
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  249.12477 9.0 9
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  257.09967 42.0 42
  258.11557 55.0 55
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  259.11847 126.0 126
  259.13596 7.0 7
  260.12268 55.0 55
  266.69019 15.0 15
  269.10678 48.0 48
  270.11697 43.0 43
  271.11911 6.0 6
  273.12839 17.0 17
  273.14597 38.0 38
  274.142 25.0 25
  284.10864 6.0 6
  285.0849 9.0 9
  285.12747 51.0 51
  285.13681 86.0 86
  285.15134 17.0 17
  286.12265 10.0 10
  286.14236 60.0 60
  286.15796 6.0 6
  286.93637 7.0 7
  287.15488 9.0 9
  288.15015 10.0 10
  290.10635 7.0 7
  290.13455 6.0 6
  290.16547 196.0 196
  291.1712 25.0 25
  304.17975 63.0 63
  304.19046 18.0 18
  305.15695 10.0 10
  316.08926 7.0 7
  316.15591 24.0 24
  316.17868 276.0 276
  317.18054 63.0 63
  318.16263 7.0 7
  319.18921 9.0 9
  322.83331 6.0 6
  347.14026 16.0 16
  347.17874 22.0 22
  347.22296 1000.0 999
  347.33322 5.0 5
//