ACCESSION: MSBNK-RIKEN-PR300288
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$SPLASH: splash10-0089-0590000000-dfc5574393d6e815ee6c
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  69.04302 46.0 46
  70.0685 66.0 66
  84.07819 58.0 58
  96.0763 41.0 41
  96.0849 127.0 127
  106.0613 94.0 94
  106.66702 20.0 20
  128.04921 28.0 28
  130.06546 382.0 382
  130.07535 87.0 87
  130.95518 25.0 25
  132.05472 35.0 35
  132.07152 45.0 45
  132.08142 381.0 381
  133.08589 35.0 35
  142.05115 22.0 22
  142.06123 70.0 70
  144.05743 20.0 20
  144.07578 306.0 306
  144.08289 323.0 323
  144.5834 20.0 20
  145.08336 22.0 22
  147.09547 63.0 63
  154.06339 36.0 36
  156.07726 64.0 64
  156.08733 20.0 20
  158.07831 54.0 54
  159.09003 48.0 48
  167.08453 35.0 35
  168.07973 99.0 99
  169.07399 29.0 29
  171.08546 22.0 22
  172.09854 88.0 88
  173.10829 1000.0 999
  174.11127 71.0 71
  175.11765 30.0 30
  175.12506 33.0 33
  180.07027 22.0 22
  180.08101 81.0 81
  182.10376 63.0 63
  183.08253 40.0 40
  183.09505 25.0 25
  185.1002 23.0 23
  185.10959 94.0 94
  194.09554 89.0 89
  194.32272 42.0 42
  195.10025 22.0 22
  196.09843 36.0 36
  196.10857 30.0 30
  196.63519 29.0 29
  199.12367 64.0 64
  206.08496 24.0 24
  208.10138 107.0 107
  209.09955 39.0 39
  209.10683 28.0 28
  210.09996 28.0 28
  211.10533 25.0 25
  211.12468 402.0 402
  211.1413 41.0 41
  212.1362 24.0 24
  219.0876 86.0 86
  220.08398 22.0 22
  223.11545 24.0 24
  226.13428 40.0 40
  231.092 83.0 83
  232.10138 329.0 329
  233.10873 617.0 616
  234.09796 107.0 107
  234.12016 60.0 60
  235.04271 61.0 61
  242.0937 23.0 23
  244.0517 35.0 35
  244.09547 34.0 34
  244.11061 87.0 87
  245.10052 33.0 33
  245.11336 101.0 101
  246.11554 49.0 49
  247.11148 177.0 177
  247.12468 759.0 758
  247.14134 63.0 63
  248.1362 51.0 51
  249.13205 39.0 39
  250.30545 25.0 25
  256.10849 23.0 23
  257.10785 65.0 65
  257.11636 192.0 192
  258.12094 80.0 80
  259.121 654.0 653
  259.13498 110.0 110
  260.1236 112.0 112
  260.14322 40.0 40
  268.10989 49.0 49
  269.09991 46.0 46
  270.10034 53.0 53
  270.11151 129.0 129
  271.09015 34.0 34
  273.11569 24.0 24
  273.13049 114.0 114
  273.14447 81.0 81
  274.13947 49.0 49
  276.15851 30.0 30
  284.12335 33.0 33
  285.12921 302.0 302
  285.1427 724.0 723
  286.11349 20.0 20
  286.12936 119.0 119
  286.1543 101.0 101
  288.14508 23.0 23
  290.1037 20.0 20
  290.16217 69.0 69
  290.17358 164.0 164
  291.16446 30.0 30
  291.17474 20.0 20
  291.1922 24.0 24
  301.17139 35.0 35
  304.14349 40.0 40
  305.19278 24.0 24
  316.17273 175.0 175
  317.1817 23.0 23
  347.20309 24.0 24
  347.22641 82.0 82
  347.25278 30.0 30
//