ACCESSION: MSBNK-RIKEN-PR300731
RECORD_TITLE: Iso-gamma-fagarine; 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$NAME: Iso-gamma-fagarine
CH$COMPOUND_CLASS: Furanoquinolines
CH$FORMULA: C₁₃H₁₁NO₃
CH$EXACT_MASS: 229.235
CH$SMILES: COC1=CC=CC2=C1N(C)C1=C(C=CO1)C2=O
CH$IUPAC: InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3
CH$LINK: INCHIKEY VNBUMBNLPGLBML-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 5.589417
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 230.0811697

PK$SPLASH: splash10-00ar-0900000000-96403a1bedcac5884c0c
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  53.04728 11.0 11
  63.02035 42.0 42
  63.02446 42.0 42
  65.04406 18.0 18
  77.03593 124.0 124
  77.04124 107.0 107
  78.03229 13.0 13
  78.04089 50.0 50
  79.0582 14.0 14
  80.056 14.0 14
  81.02014 20.0 20
  87.02113 16.0 16
  88.58556 18.0 18
  89.02522 11.0 11
  89.03922 552.0 551
  90.00684 18.0 18
  90.03182 41.0 41
  90.04756 27.0 27
  91.02044 18.0 18
  91.06315 18.0 18
  92.02204 29.0 29
  92.03112 18.0 18
  93.0367 36.0 36
  93.20874 11.0 11
  95.01787 44.0 44
  101.03667 124.0 124
  101.04157 131.0 131
  102.03029 16.0 16
  102.04681 225.0 225
  102.617 11.0 11
  103.00304 16.0 16
  103.03628 14.0 14
  103.04592 80.0 80
  103.05521 404.0 404
  104.04539 57.0 57
  104.04998 69.0 69
  104.05585 88.0 88
  104.06403 42.0 42
  104.06915 31.0 31
  105.0352 70.0 70
  105.05983 18.0 18
  106.02451 31.0 31
  106.03165 29.0 29
  106.04244 11.0 11
  107.02934 18.0 18
  107.03769 37.0 37
  107.05177 90.0 90
  107.83836 17.0 17
  110.02555 25.0 25
  113.04088 137.0 137
  114.03121 23.0 23
  114.04864 116.0 116
  115.03338 12.0 12
  115.05563 237.0 237
  116.03198 13.0 13
  116.05106 620.0 619
  116.06406 64.0 64
  117.03517 29.0 29
  117.05625 178.0 178
  117.28042 11.0 11
  118.02946 35.0 35
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  119.04865 20.0 20
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  128.05086 766.0 765
  129.03516 25.0 25
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  130.06558 969.0 968
  130.6078 16.0 16
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  132.04953 144.0 144
  132.05887 59.0 59
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  146.04562 18.0 18
  146.05215 68.0 68
  146.0977 12.0 12
  147.0273 17.0 17
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  155.94179 17.0 17
  156.04422 341.0 341
  157.0475 40.0 40
  157.05733 99.0 99
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  158.04407 17.0 17
  158.05998 575.0 574
  158.1003 41.0 41
  159.04782 149.0 149
  159.06358 67.0 67
  159.07025 143.0 143
  160.03493 20.0 20
  160.04659 17.0 17
  160.07603 12.0 12
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  169.03909 18.0 18
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  169.05751 19.0 19
  170.06107 59.0 59
  171.07481 25.0 25
  172.03961 1000.0 999
  173.04691 104.0 104
  174.00964 18.0 18
  174.05173 22.0 22
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  184.04039 22.0 22
  184.05148 71.0 71
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  186.04594 179.0 179
  186.05812 393.0 393
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  187.03229 27.0 27
  187.05252 65.0 65
  187.06366 374.0 374
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  198.05341 21.0 21
  210.04941 11.0 11
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  212.04401 63.0 63
  212.05315 15.0 15
  214.05147 303.0 303
  215.05717 33.0 33
//