ACCESSION: MSBNK-RIKEN-PR301130
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$SPLASH: splash10-05n0-0090000000-cfa7b9fb1f5784124671
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  165.07283 15.0 15
  166.08101 8.0 8
  177.04779 5.0 5
  177.07092 167.0 167
  178.06891 18.0 18
  178.0775 12.0 12
  183.08757 7.0 7
  191.0932 10.0 10
  193.06975 5.0 5
  194.07143 64.0 64
  195.0834 5.0 5
  205.06526 527.0 526
  206.06717 106.0 106
  206.078 31.0 31
  207.06984 13.0 13
  207.08423 6.0 6
  208.08488 6.0 6
  208.09666 5.0 5
  209.09354 12.0 12
  209.10344 6.0 6
  211.07477 15.0 15
  219.08289 11.0 11
  221.06058 11.0 11
  222.06917 249.0 249
  223.06349 16.0 16
  223.07434 44.0 44
  225.08778 19.0 19
  226.09213 5.0 5
  233.05902 122.0 122
  233.06818 43.0 43
  234.05853 28.0 28
  234.07196 28.0 28
  235.07513 15.0 15
  236.08783 9.0 9
  237.09129 1000.0 999
  238.09482 221.0 221
  239.06857 64.0 64
  239.09578 19.0 19
  239.1069 12.0 12
  240.07527 8.0 8
  247.06979 10.0 10
  250.06433 68.0 68
  250.08182 7.0 7
  251.05589 8.0 8
  251.07114 47.0 47
  252.07257 5.0 5
  253.08693 18.0 18
  254.09572 75.0 75
  255.10724 7.0 7
  265.08673 496.0 496
  266.09207 183.0 183
  267.06503 103.0 103
  267.09515 28.0 28
  268.06683 18.0 18
  268.08218 6.0 6
  282.08823 146.0 146
  283.09512 36.0 36
  297.11325 55.0 55
  298.12167 13.0 13
//