ACCESSION: MSBNK-RIKEN-PR300293
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$SPLASH: splash10-001i-0790000000-9e13a88ae4c02c7e80c5
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  84.07512 42.0 42
  94.06326 51.0 51
  101.0405 30.0 30
  103.04286 48.0 48
  106.06533 39.0 39
  115.05612 67.0 67
  117.05347 120.0 120
  117.06005 83.0 83
  117.07105 189.0 189
  118.05807 55.0 55
  118.07829 37.0 37
  127.05298 104.0 104
  128.05794 39.0 39
  129.06897 60.0 60
  130.05997 225.0 225
  130.06529 648.0 647
  131.06801 262.0 262
  132.06442 35.0 35
  132.07886 244.0 244
  133.19958 32.0 32
  142.06914 71.0 71
  143.07095 65.0 65
  143.08871 32.0 32
  144.07056 90.0 90
  144.0811 1000.0 999
  145.08882 51.0 51
  154.04776 44.0 44
  155.0809 42.0 42
  156.08398 74.0 74
  157.52783 35.0 35
  158.08698 62.0 62
  160.10268 41.0 41
  166.08023 58.0 58
  167.06392 41.0 41
  167.07954 42.0 42
  168.07426 147.0 147
  168.08284 85.0 85
  170.08578 57.0 57
  170.09682 85.0 85
  171.08224 51.0 51
  171.09782 173.0 173
  172.08488 62.0 62
  177.0746 34.0 34
  180.08919 58.0 58
  180.24745 34.0 34
  181.08575 119.0 119
  183.08237 35.0 35
  190.06021 60.0 60
  193.08876 39.0 39
  196.09303 46.0 46
  196.10431 57.0 57
  199.12636 53.0 53
  202.07675 32.0 32
  204.09038 35.0 35
  205.08467 80.0 80
  206.0813 58.0 58
  206.09277 41.0 41
  215.07619 57.0 57
  216.07884 37.0 37
  216.82841 42.0 42
  217.0864 147.0 147
  218.06693 35.0 35
  218.09019 101.0 101
  218.10602 46.0 46
  219.07979 51.0 51
  219.09517 53.0 53
  227.07375 39.0 39
  229.07935 42.0 42
  230.0752 48.0 48
  231.07179 48.0 48
  231.08923 218.0 218
  231.09911 257.0 257
  232.09964 788.0 787
  233.05742 34.0 34
  233.0873 67.0 67
  233.1059 62.0 62
  233.11203 166.0 166
  233.16026 60.0 60
  241.09116 30.0 30
  242.08833 122.0 122
  243.07314 35.0 35
  243.09378 166.0 166
  245.10625 122.0 122
  246.09586 35.0 35
  247.09645 53.0 53
  247.11298 97.0 97
  254.08852 35.0 35
  255.09193 373.0 373
  256.08875 140.0 140
  256.10043 329.0 329
  256.11081 140.0 140
  257.10785 241.0 241
  257.11679 145.0 145
  258.10394 115.0 115
  259.09348 80.0 80
  259.10654 30.0 30
  259.1264 41.0 41
  264.07977 58.0 58
  266.09296 58.0 58
  268.10516 67.0 67
  269.10989 573.0 572
  270.08124 44.0 44
  270.12378 30.0 30
  271.14029 41.0 41
  273.1395 53.0 53
  281.09436 44.0 44
  282.0574 50.0 50
  282.11804 32.0 32
  283.10394 51.0 51
  283.11911 37.0 37
  283.13174 94.0 94
  298.11411 32.0 32
  347.21124 32.0 32
//