ACCESSION: MSBNK-RIKEN-PR301375
RECORD_TITLE: Anabasamine; 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$NAME: Anabasamine
CH$COMPOUND_CLASS: Bipyridines and oligopyridines
CH$FORMULA: C₁₆H₁₉N₃
CH$EXACT_MASS: 253.349
CH$SMILES: CN1CCCCC1C1=CN=C(C=C1)C1=CN=CC=C1
CH$IUPAC: InChI=1S/C16H19N3/c1-19-10-3-2-6-16(19)14-7-8-15(18-12-14)13-5-4-9-17-11-13/h4-5,7-9,11-12,16H,2-3,6,10H2,1H3
CH$LINK: INCHIKEY TZRDBHMKTWECOV-UHFFFAOYSA-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 2.37115
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 254.1651741

PK$SPLASH: splash10-00di-0920000000-82a399158f65d3bad6aa
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  57.05923 7.0 7
  72.08034 12.0 12
  74.21827 15.0 15
  84.05169 11.0 11
  84.07958 15.0 15
  89.06753 10.0 10
  91.05613 9.0 9
  91.06152 7.0 7
  92.05493 18.0 18
  92.7987 12.0 12
  93.05579 9.0 9
  93.07089 9.0 9
  96.08134 38.0 38
  98.09682 72.0 72
  101.70087 9.0 9
  104.04604 9.0 9
  104.06687 10.0 10
  105.05126 10.0 10
  105.07401 9.0 9
  106.06673 14.0 14
  115.05473 41.0 41
  116.04506 14.0 14
  116.05062 17.0 17
  116.05816 12.0 12
  117.05007 7.0 7
  117.05658 20.0 20
  117.07673 7.0 7
  118.05797 11.0 11
  119.0843 8.0 8
  120.08542 9.0 9
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  122.09747 15.0 15
  127.05756 10.0 10
  129.0547 11.0 11
  130.05583 31.0 31
  130.06607 81.0 81
  131.05986 10.0 10
  131.06856 10.0 10
  132.07846 10.0 10
  140.05328 7.0 7
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  142.04716 10.0 10
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  142.06424 55.0 55
  142.07021 76.0 76
  143.07069 18.0 18
  144.07248 25.0 25
  144.08023 101.0 101
  144.08797 22.0 22
  145.06708 7.0 7
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  171.09221 1000.0 999
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  254.17513 41.0 41
//