ACCESSION: MSBNK-RIKEN-PR301114
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$SPLASH: splash10-05n0-0090000000-0b6bf1f0e198c42b1c58
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  165.06544 7.0 7
  165.07295 8.0 8
  166.07527 8.0 8
  177.06396 73.0 73
  177.07393 103.0 103
  178.07224 36.0 36
  179.08499 12.0 12
  183.08368 6.0 6
  191.08546 12.0 12
  193.06369 5.0 5
  194.06544 33.0 33
  194.07419 39.0 39
  194.08272 15.0 15
  195.06841 11.0 11
  195.07687 6.0 6
  195.08705 5.0 5
  205.06464 605.0 604
  206.0591 21.0 21
  206.0721 81.0 81
  206.08757 7.0 7
  207.07332 7.0 7
  207.08501 10.0 10
  209.09659 25.0 25
  211.06949 17.0 17
  211.08759 5.0 5
  219.09001 11.0 11
  221.05276 17.0 17
  222.03851 6.0 6
  222.06696 197.0 197
  222.07663 81.0 81
  223.07414 38.0 38
  224.08218 12.0 12
  225.09026 16.0 16
  226.09927 16.0 16
  233.05911 132.0 132
  234.06161 27.0 27
  234.07945 11.0 11
  235.06857 9.0 9
  235.07922 8.0 8
  237.09091 1000.0 999
  238.06863 13.0 13
  238.08932 125.0 125
  238.10059 102.0 102
  239.06914 51.0 51
  239.09491 28.0 28
  240.07434 6.0 6
  247.08034 6.0 6
  250.0567 26.0 26
  250.06718 49.0 49
  251.0724 54.0 54
  252.0688 6.0 6
  253.07474 10.0 10
  253.09508 8.0 8
  254.09158 46.0 46
  254.10765 20.0 20
  255.10263 18.0 18
  264.08441 7.0 7
  265.08682 508.0 507
  266.09183 152.0 152
  266.10721 29.0 29
  267.04651 10.0 10
  267.06677 132.0 132
  267.09225 29.0 29
  267.10944 5.0 5
  268.06149 11.0 11
  268.07318 14.0 14
  268.08423 7.0 7
  269.07501 6.0 6
  282.08755 128.0 128
  282.10947 11.0 11
  283.08096 14.0 14
  283.09622 20.0 20
  283.11035 7.0 7
  297.10901 67.0 67
  298.10547 8.0 8
  298.12177 6.0 6
  299.11423 5.0 5
//