ACCESSION: MSBNK-RIKEN-PR301118
RECORD_TITLE: Boldine; 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$NAME: Boldine
CH$COMPOUND_CLASS: Aporphines
CH$FORMULA: C₁₉H₂₁NO₄
CH$EXACT_MASS: 327.38
CH$SMILES: COC1=C(O)C=C2C[C@@H]3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
CH$IUPAC: InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
CH$LINK: INCHIKEY LZJRNLRASBVRRX-ZDUSSCGKSA-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 3.353133
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 328.1543346

PK$SPLASH: splash10-016u-0920000000-d7e1825d07ae82830776
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  55.02368 9.0 9
  85.02827 7.0 7
  115.05516 7.0 7
  116.06172 5.0 5
  128.05194 7.0 7
  128.06253 34.0 34
  128.06946 7.0 7
  129.06462 8.0 8
  129.07516 8.0 8
  141.04071 5.0 5
  141.0696 84.0 84
  141.07918 18.0 18
  143.05431 6.0 6
  143.0746 5.0 5
  143.35144 8.0 8
  151.05415 97.0 97
  152.05927 54.0 54
  152.06786 11.0 11
  153.07108 107.0 107
  154.0692 8.0 8
  154.07912 27.0 27
  155.08553 77.0 77
  157.07336 5.0 5
  165.04507 10.0 10
  165.06979 1000.0 999
  165.14226 5.0 5
  165.66086 5.0 5
  166.07681 316.0 316
  167.04419 11.0 11
  167.08353 25.0 25
  167.0963 9.0 9
  168.05791 34.0 34
  168.0643 11.0 11
  168.08362 9.0 9
  169.06351 25.0 25
  169.07253 7.0 7
  171.04414 7.0 7
  172.05814 5.0 5
  173.0524 11.0 11
  173.06604 8.0 8
  176.06221 258.0 258
  177.03732 6.0 6
  177.04454 7.0 7
  177.07008 419.0 419
  177.09753 7.0 7
  178.07532 119.0 119
  178.08862 13.0 13
  179.08104 22.0 22
  179.08852 30.0 30
  180.06241 8.0 8
  180.09131 13.0 13
  181.05891 10.0 10
  181.06926 36.0 36
  181.0985 11.0 11
  182.0683 30.0 30
  182.08533 7.0 7
  183.07974 153.0 153
  184.08885 39.0 39
  189.06859 85.0 85
  190.07155 20.0 20
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  191.07028 6.0 6
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  193.06538 154.0 154
  194.0374 5.0 5
  194.07307 907.0 906
  195.07661 154.0 154
  195.09065 6.0 6
  196.04562 11.0 11
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  196.08365 15.0 15
  197.06166 9.0 9
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  201.06091 11.0 11
  202.08717 5.0 5
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  205.06548 293.0 293
  205.97343 6.0 6
  206.06955 90.0 90
  206.08777 8.0 8
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  207.08327 36.0 36
  208.08528 13.0 13
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  210.05833 5.0 5
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  211.07533 151.0 151
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  211.37102 7.0 7
  212.08348 39.0 39
  213.05824 5.0 5
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  221.05191 46.0 46
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  238.06035 19.0 19
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  240.08301 7.0 7
  251.07233 21.0 21
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  255.09409 16.0 16
  266.06976 5.0 5
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  267.06705 7.0 7
  268.03168 5.0 5
  296.88901 6.0 6
  305.15707 6.0 6
  306.15384 7.0 7
  328.16251 9.0 9
//