ACCESSION: MSBNK-RIKEN-PR300273
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$SPLASH: splash10-001i-0980000000-ce5e7f7236d64b99aca6
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  77.03403 59.0 59
  77.03969 29.0 29
  81.06068 61.0 61
  91.04726 32.0 32
  96.07789 38.0 38
  104.04903 54.0 54
  104.06258 64.0 64
  106.0622 112.0 112
  115.02583 48.0 48
  115.04393 72.0 72
  115.05247 136.0 136
  117.04309 40.0 40
  117.05775 64.0 64
  117.06862 34.0 34
  127.05494 58.0 58
  128.06598 42.0 42
  129.05733 37.0 37
  129.06831 74.0 74
  130.05177 58.0 58
  130.06383 1000.0 999
  131.07236 155.0 155
  131.07814 58.0 58
  132.07967 214.0 214
  142.06177 93.0 93
  142.06897 50.0 50
  143.06772 94.0 94
  144.06952 46.0 46
  144.08052 224.0 224
  145.08725 67.0 67
  147.08325 27.0 27
  152.06142 35.0 35
  153.06798 32.0 32
  154.00716 37.0 37
  154.06091 40.0 40
  154.06668 34.0 34
  156.07413 154.0 154
  156.08876 35.0 35
  158.08821 98.0 98
  158.59409 53.0 53
  158.60403 109.0 109
  159.09445 197.0 197
  165.06834 46.0 46
  166.04741 45.0 45
  167.05443 58.0 58
  167.07262 232.0 232
  168.07175 69.0 69
  168.08595 37.0 37
  170.08189 32.0 32
  173.09782 42.0 42
  177.06609 29.0 29
  180.08359 62.0 62
  181.02356 40.0 40
  181.08617 30.0 30
  184.08595 37.0 37
  192.07477 43.0 43
  195.08974 43.0 43
  195.10707 38.0 38
  196.09151 35.0 35
  196.0985 53.0 53
  204.09148 38.0 38
  205.08365 102.0 102
  206.07819 35.0 35
  206.09712 72.0 72
  207.06786 32.0 32
  207.08847 158.0 158
  208.09247 35.0 35
  217.08801 53.0 53
  218.08894 114.0 114
  219.06818 46.0 46
  219.09073 82.0 82
  219.10138 53.0 53
  230.08736 29.0 29
  231.09158 504.0 503
  231.10551 72.0 72
  232.06113 37.0 37
  232.06924 40.0 40
  232.08354 96.0 96
  232.09947 326.0 326
  233.02303 38.0 38
  233.0946 35.0 35
  233.11003 34.0 34
  242.09279 37.0 37
  243.08073 61.0 61
  243.09155 173.0 173
  244.09999 38.0 38
  244.10822 38.0 38
  245.09258 29.0 29
  245.10559 72.0 72
  246.11597 67.0 67
  247.11908 48.0 48
  248.11888 101.0 101
  254.09218 29.0 29
  254.10765 38.0 38
  255.08809 130.0 130
  255.10309 126.0 126
  256.08441 72.0 72
  256.09454 61.0 61
  256.11087 32.0 32
  257.0719 83.0 83
  257.09808 149.0 149
  257.10846 234.0 234
  258.099 56.0 56
  259.12271 32.0 32
  259.13568 32.0 32
  261.12579 37.0 37
  268.09552 32.0 32
  268.10944 67.0 67
  269.10516 192.0 192
  270.09787 53.0 53
  272.13403 37.0 37
  281.09631 34.0 34
  283.10065 38.0 38
  285.14459 43.0 43
//