ACCESSION: MSBNK-RIKEN-PR300253
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$SPLASH: splash10-001i-0890000000-f030701a87e883804c9f
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  91.05114 79.0 79
  91.05647 106.0 106
  103.0522 30.0 30
  106.06137 40.0 40
  107.07423 29.0 29
  115.05796 104.0 104
  116.38145 29.0 29
  117.05404 116.0 116
  117.06069 120.0 120
  117.07238 77.0 77
  127.05112 54.0 54
  128.05795 51.0 51
  129.03192 29.0 29
  129.05518 39.0 39
  129.06219 35.0 35
  129.07471 42.0 42
  130.05214 51.0 51
  130.06506 1000.0 999
  131.0703 88.0 88
  132.06548 40.0 40
  132.08009 355.0 355
  133.08521 89.0 89
  140.0473 34.0 34
  142.06198 37.0 37
  142.06921 30.0 30
  143.06882 145.0 145
  143.07843 131.0 131
  144.08104 552.0 551
  145.08209 189.0 189
  147.38263 34.0 34
  152.06567 29.0 29
  156.06212 47.0 47
  156.07352 35.0 35
  156.08098 39.0 39
  157.0808 44.0 44
  158.08229 72.0 72
  158.59151 81.0 81
  159.10484 29.0 29
  164.65442 30.0 30
  165.0545 32.0 32
  165.0715 34.0 34
  167.06653 79.0 79
  167.08321 59.0 59
  168.07172 103.0 103
  168.08618 125.0 125
  169.07666 39.0 39
  170.09805 51.0 51
  171.0948 106.0 106
  172.1019 35.0 35
  173.10764 39.0 39
  174.61362 47.0 47
  177.06174 45.0 45
  179.07184 34.0 34
  179.08002 64.0 64
  179.08862 37.0 37
  180.07719 109.0 109
  180.088 184.0 184
  181.07861 98.0 98
  183.0883 66.0 66
  183.10187 39.0 39
  193.08348 34.0 34
  194.09947 57.0 57
  195.09828 120.0 120
  196.08589 45.0 45
  197.11272 67.0 67
  200.13629 40.0 40
  202.07384 35.0 35
  204.08142 101.0 101
  205.09419 123.0 123
  206.09332 56.0 56
  207.08813 45.0 45
  208.10153 54.0 54
  214.07666 69.0 69
  214.12938 40.0 40
  216.08223 39.0 39
  217.07736 96.0 96
  217.09882 69.0 69
  219.03294 39.0 39
  219.07318 34.0 34
  219.09087 42.0 42
  220.10368 34.0 34
  220.12247 39.0 39
  227.06113 35.0 35
  228.08611 57.0 57
  229.07767 34.0 34
  229.08536 29.0 29
  230.10011 30.0 30
  231.09145 678.0 677
  231.10362 306.0 306
  231.11864 39.0 39
  232.0618 64.0 64
  232.07468 29.0 29
  232.09818 759.0 758
  233.08861 45.0 45
  233.10834 229.0 229
  234.0894 45.0 45
  234.1161 34.0 34
  242.09756 37.0 37
  243.07947 146.0 146
  243.10448 158.0 158
  244.09332 104.0 104
  244.1039 152.0 152
  244.90887 54.0 54
  245.11795 34.0 34
  247.09509 29.0 29
  253.08968 40.0 40
  255.07277 34.0 34
  255.09154 167.0 167
  255.10504 37.0 37
  256.06738 62.0 62
  256.08795 64.0 64
  256.10062 397.0 397
  257.10278 232.0 232
  258.10788 212.0 212
  258.11951 34.0 34
  259.1134 29.0 29
  267.10715 71.0 71
  268.0733 37.0 37
  268.09607 74.0 74
  268.11618 69.0 69
  269.11035 345.0 345
  270.11978 88.0 88
  274.13345 141.0 141
  283.11774 76.0 76
  285.13568 84.0 84
//