ACCESSION: MSBNK-RIKEN-PR301106
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$SPLASH: splash10-00or-0193000000-d3cc6d9e86cfa386b4a4
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  165.06824 24.0 24
  167.07838 7.0 7
  176.05782 6.0 6
  176.0676 8.0 8
  177.0695 119.0 119
  178.07594 19.0 19
  183.08234 15.0 15
  193.05968 6.0 6
  193.06767 10.0 10
  194.07181 108.0 108
  195.07443 22.0 22
  205.06602 238.0 238
  206.06921 50.0 50
  207.07416 6.0 6
  209.10065 6.0 6
  211.07742 20.0 20
  221.06339 10.0 10
  222.0462 6.0 6
  222.0676 118.0 118
  223.07288 35.0 35
  224.07816 10.0 10
  225.09152 11.0 11
  233.03247 8.0 8
  233.05363 25.0 25
  233.06187 46.0 46
  234.06041 18.0 18
  235.07628 9.0 9
  236.08127 8.0 8
  237.06691 7.0 7
  237.09149 410.0 410
  238.09659 88.0 88
  239.07166 43.0 43
  239.08766 16.0 16
  240.0806 9.0 9
  247.07288 6.0 6
  250.06416 19.0 19
  251.06947 40.0 40
  252.07611 6.0 6
  253.07698 6.0 6
  253.08969 14.0 14
  254.09152 28.0 28
  254.10753 9.0 9
  255.09164 6.0 6
  265.04395 6.0 6
  265.08661 739.0 738
  266.09158 191.0 191
  267.06839 58.0 58
  267.09558 33.0 33
  268.06808 7.0 7
  282.07843 22.0 22
  282.08899 71.0 71
  283.09357 12.0 12
  285.11368 9.0 9
  297.11206 432.0 432
  298.11365 97.0 97
  299.12537 8.0 8
  328.15445 1000.0 999
  328.20761 21.0 21
//