ACCESSION: MSBNK-RIKEN-PR301122
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$SPLASH: splash10-00or-0193000000-bbe01066700d93fce159
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  165.06198 9.0 9
  165.07393 10.0 10
  166.08199 7.0 7
  176.06764 7.0 7
  177.07086 121.0 121
  178.07941 17.0 17
  183.07811 7.0 7
  190.08031 7.0 7
  191.08276 7.0 7
  193.05898 12.0 12
  194.07227 103.0 103
  195.07986 21.0 21
  205.05521 47.0 47
  205.06676 182.0 182
  206.07018 43.0 43
  207.07663 5.0 5
  208.08871 7.0 7
  209.09981 10.0 10
  211.06699 6.0 6
  211.07666 14.0 14
  211.08586 11.0 11
  221.04721 6.0 6
  221.06284 7.0 7
  222.06766 148.0 148
  223.06657 23.0 23
  223.08125 16.0 16
  225.08627 13.0 13
  225.1004 7.0 7
  226.09325 5.0 5
  226.10411 6.0 6
  233.05412 25.0 25
  233.06615 25.0 25
  234.06076 14.0 14
  234.06902 16.0 16
  235.078 7.0 7
  237.09007 367.0 367
  238.06456 6.0 6
  238.09474 65.0 65
  239.07161 62.0 62
  250.0584 17.0 17
  250.07062 8.0 8
  251.06265 18.0 18
  251.07605 18.0 18
  253.09531 13.0 13
  254.09187 27.0 27
  254.10269 11.0 11
  265.08572 692.0 691
  265.12213 6.0 6
  266.08926 193.0 193
  267.04944 6.0 6
  267.06171 15.0 15
  267.07016 25.0 25
  267.08411 22.0 22
  268.06866 8.0 8
  282.0907 70.0 70
  283.08868 10.0 10
  297.11194 373.0 373
  298.11026 51.0 51
  298.12509 33.0 33
  299.11227 9.0 9
  328.15347 1000.0 999
  328.20105 9.0 9
  328.21176 8.0 8
//