ACCESSION: MSBNK-RIKEN-PR301098
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$SPLASH: splash10-05n0-0090000000-7a06d9255349e203e779
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  165.06943 19.0 19
  166.07668 8.0 8
  176.05577 6.0 6
  177.06984 208.0 208
  178.07143 10.0 10
  178.07973 7.0 7
  179.08673 10.0 10
  183.08495 6.0 6
  191.08534 17.0 17
  193.06932 5.0 5
  194.04259 9.0 9
  194.0598 12.0 12
  194.07431 74.0 74
  195.07326 6.0 6
  195.08702 8.0 8
  205.06538 593.0 592
  206.04567 7.0 7
  206.06969 105.0 105
  207.07904 21.0 21
  208.09061 10.0 10
  209.09375 18.0 18
  209.10344 14.0 14
  211.08104 7.0 7
  213.09566 6.0 6
  219.08028 7.0 7
  221.05675 9.0 9
  222.0486 8.0 8
  222.0672 247.0 247
  223.04381 7.0 7
  223.06148 12.0 12
  223.06941 45.0 45
  224.06352 8.0 8
  225.08902 32.0 32
  226.09465 10.0 10
  227.07011 5.0 5
  233.0614 167.0 167
  234.06517 40.0 40
  235.07356 11.0 11
  236.07468 7.0 7
  236.09444 5.0 5
  237.04698 6.0 6
  237.0601 7.0 7
  237.09102 1000.0 999
  238.08844 79.0 79
  238.09637 131.0 131
  239.07047 58.0 58
  239.08041 32.0 32
  239.0992 30.0 30
  240.07088 7.0 7
  240.08208 7.0 7
  240.10158 5.0 5
  250.06059 61.0 61
  250.07037 20.0 20
  251.06516 33.0 33
  251.07539 32.0 32
  252.07454 20.0 20
  253.08183 6.0 6
  253.09932 9.0 9
  254.08961 48.0 48
  254.09988 38.0 38
  255.09808 10.0 10
  265.05441 6.0 6
  265.08508 413.0 413
  266.06644 10.0 10
  266.09268 170.0 170
  267.06256 94.0 94
  267.07553 56.0 56
  267.10168 15.0 15
  268.06317 18.0 18
  268.07565 21.0 21
  282.08136 68.0 68
  282.09708 80.0 80
  283.0946 31.0 31
  297.10989 20.0 20
  297.12219 25.0 25
  298.12534 5.0 5
//