ACCESSION: MSBNK-RIKEN-PR310557
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: Annotation level-1

CH$NAME: Anabasamine
CH$COMPOUND_CLASS: Alkaloids
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 2.37
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 254.16517

PK$SPLASH: splash10-0udi-0690000000-263f1e431c370c775d2c
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  52.59699 18.0 2
  70.07003 27.0 3
  84.0859 48.0 5
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  96.08075 93.0 10
  98.11651 20.0 2
  103.05896 21.0 2
  115.05859 41.0 5
  116.04021 20.0 2
  116.04969 21.0 2
  116.06274 29.0 3
  117.05703 18.0 2
  123.09892 20.0 2
  124.97628 30.0 3
  128.04462 17.0 2
  129.15395 20.0 2
  130.06979 103.0 11
  134.09749 25.0 3
  135.09949 21.0 2
  140.05058 18.0 2
  142.05956 49.0 5
  142.06668 81.0 9
  143.05777 18.0 2
  143.06923 65.0 7
  144.06905 21.0 2
  144.08136 125.0 14
  144.37195 17.0 2
  145.07036 27.0 3
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  148.11667 20.0 2
  155.07411 19.0 2
  156.06105 18.0 2
  156.07135 63.0 7
  156.07948 81.0 9
  157.05515 17.0 2
  157.07524 731.0 80
  158.08211 73.0 8
  159.0901 23.0 3
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  166.06894 22.0 2
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  167.07887 45.0 5
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  168.07689 64.0 7
  168.08168 28.0 3
  169.05203 18.0 2
  169.07726 680.0 75
  170.05858 22.0 2
  170.08167 452.0 50
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  170.10112 63.0 7
  170.5417 17.0 2
  171.09175 1478.0 162
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  178.06244 17.0 2
  179.29628 20.0 2
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  197.0937 57.0 6
  197.10899 469.0 52
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  254.13148 31.0 3
  254.16673 9091.0 999
  254.20627 37.0 4
  254.34163 24.0 3
//