ACCESSION: MSBNK-RIKEN-PR301359
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$SPLASH: splash10-00di-0920000000-ad878a75da03c21e3f2b
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  79.04216 11.0 11
  81.05897 9.0 9
  84.07944 17.0 17
  84.08714 11.0 11
  91.04673 11.0 11
  91.05447 12.0 12
  92.05289 20.0 20
  93.04751 13.0 13
  96.0757 12.0 12
  96.08109 34.0 34
  98.09726 50.0 50
  103.97733 14.0 14
  107.9541 8.0 8
  115.05231 34.0 34
  116.04498 16.0 16
  117.0554 9.0 9
  117.06813 9.0 9
  118.06543 27.0 27
  128.06389 16.0 16
  129.05396 10.0 10
  130.05354 9.0 9
  130.06276 8.0 8
  130.07019 25.0 25
  130.74519 7.0 7
  131.06834 8.0 8
  132.08234 12.0 12
  137.85889 8.0 8
  139.28879 11.0 11
  141.05804 12.0 12
  142.06329 69.0 69
  142.07333 23.0 23
  143.05357 11.0 11
  143.0715 20.0 20
  144.06973 23.0 23
  144.07716 35.0 35
  144.08754 17.0 17
  145.07162 17.0 17
  145.08476 14.0 14
  148.10905 7.0 7
  152.10736 13.0 13
  154.06268 36.0 36
  155.05695 7.0 7
  155.06644 8.0 8
  155.07487 8.0 8
  156.06715 36.0 36
  156.07416 9.0 9
  156.08589 32.0 32
  157.06905 80.0 80
  157.07729 347.0 347
  158.08208 31.0 31
  158.23099 16.0 16
  165.06491 11.0 11
  167.06331 8.0 8
  167.07304 70.0 70
  167.50467 8.0 8
  168.04427 21.0 21
  168.07983 190.0 190
  169.0341 9.0 9
  169.07507 595.0 594
  169.10977 12.0 12
  170.06657 17.0 17
  170.08743 492.0 492
  170.15559 8.0 8
  171.04082 9.0 9
  171.09196 1000.0 999
  171.73477 8.0 8
  171.95319 18.0 18
  172.08002 7.0 7
  172.09325 60.0 60
  172.10309 31.0 31
  178.0675 10.0 10
  178.07985 11.0 11
  180.06775 17.0 17
  180.07999 18.0 18
  181.08878 34.0 34
  182.08067 21.0 21
  182.09065 10.0 10
  183.09315 289.0 289
  184.08694 25.0 25
  184.10764 6.0 6
  184.11595 20.0 20
  185.09708 7.0 7
  186.10359 11.0 11
  187.2354 9.0 9
  192.07704 8.0 8
  193.07924 8.0 8
  194.05821 11.0 11
  194.07524 11.0 11
  194.08652 104.0 104
  194.09607 41.0 41
  195.06044 8.0 8
  195.07436 22.0 22
  195.09058 337.0 337
  196.0417 9.0 9
  196.09932 42.0 42
  196.11211 62.0 62
  197.09106 27.0 27
  197.09862 102.0 102
  197.10881 91.0 91
  197.53654 8.0 8
  198.11594 21.0 21
  204.06102 8.0 8
  206.09659 17.0 17
  206.3613 11.0 11
  207.09108 396.0 396
  208.09273 133.0 133
  208.1049 38.0 38
  208.11719 20.0 20
  209.10876 123.0 123
  209.13776 8.0 8
  210.09131 7.0 7
  210.11304 30.0 30
  211.11826 45.0 45
  211.12712 65.0 65
  212.12297 11.0 11
  212.13097 9.0 9
  221.10063 48.0 48
  221.11259 57.0 57
  222.10744 12.0 12
  223.1244 309.0 309
  224.11919 22.0 22
  224.1321 16.0 16
  225.14236 10.0 10
  226.14104 8.0 8
  227.13077 10.0 10
  239.13478 12.0 12
  252.15526 11.0 11
  254.13164 10.0 10
  254.1488 8.0 8
  254.1657 59.0 59
//