ACCESSION: MSBNK-RIKEN-PR301391
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$SPLASH: splash10-00di-0920000000-f4a32c75a8a8917a78f2
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  57.05617 7.0 7
  68.06338 7.0 7
  69.0667 7.0 7
  70.06753 7.0 7
  79.05582 11.0 11
  84.07952 34.0 34
  84.0844 14.0 14
  84.18661 7.0 7
  85.60036 9.0 9
  91.03458 11.0 11
  91.04697 7.0 7
  91.05804 9.0 9
  92.04981 18.0 18
  94.0641 7.0 7
  96.07771 16.0 16
  98.09672 35.0 35
  100.05495 8.0 8
  105.04727 10.0 10
  105.05379 7.0 7
  106.06362 8.0 8
  115.03703 7.0 7
  115.04453 8.0 8
  115.05746 10.0 10
  116.04164 20.0 20
  116.04793 11.0 11
  116.05369 7.0 7
  116.06259 6.0 6
  117.05676 12.0 12
  117.06231 17.0 17
  117.06942 9.0 9
  118.05951 6.0 6
  119.0645 8.0 8
  119.08886 6.0 6
  120.08883 11.0 11
  127.05559 7.0 7
  127.58399 8.0 8
  128.08588 11.0 11
  130.06406 78.0 78
  130.07242 50.0 50
  130.29536 7.0 7
  132.08328 9.0 9
  132.39241 6.0 6
  133.08966 7.0 7
  134.09505 14.0 14
  141.06096 11.0 11
  141.07683 14.0 14
  141.64119 7.0 7
  142.06589 146.0 146
  142.0768 15.0 15
  143.07593 45.0 45
  144.06744 17.0 17
  144.08055 103.0 103
  145.0762 7.0 7
  145.08362 14.0 14
  145.14134 8.0 8
  150.12569 10.0 10
  154.06587 38.0 38
  155.0657 26.0 26
  156.05754 8.0 8
  156.07104 133.0 133
  156.08209 30.0 30
  157.06068 15.0 15
  157.07524 474.0 474
  157.09763 7.0 7
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  167.07468 22.0 22
  168.06905 81.0 81
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  169.01782 9.0 9
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  170.07738 229.0 229
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  171.05865 18.0 18
  171.0753 37.0 37
  171.09299 1000.0 999
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  195.08421 128.0 128
  195.09277 460.0 460
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  196.12123 11.0 11
  197.05679 6.0 6
  197.09651 39.0 39
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  198.10835 59.0 59
  198.12086 8.0 8
  204.08791 9.0 9
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  207.0936 325.0 325
  207.10266 89.0 89
  207.12344 9.0 9
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  209.06667 7.0 7
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  210.11371 15.0 15
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  211.10936 19.0 19
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  254.16917 80.0 80
//