ACCESSION: MSBNK-RIKEN-PR301090
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$SPLASH: splash10-00or-0193000000-0be09f23c58a40d5cfc0
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  165.06647 7.0 7
  165.07561 10.0 10
  166.07651 13.0 13
  166.08858 5.0 5
  167.08144 5.0 5
  176.06297 22.0 22
  177.06982 124.0 124
  178.07358 17.0 17
  179.08862 9.0 9
  183.07475 7.0 7
  190.07852 6.0 6
  193.06712 8.0 8
  194.0741 100.0 100
  195.07838 15.0 15
  195.08455 6.0 6
  204.05865 6.0 6
  205.06606 235.0 235
  206.06924 53.0 53
  209.09618 6.0 6
  211.07565 24.0 24
  221.05687 15.0 15
  221.06445 14.0 14
  222.06766 152.0 152
  223.06862 16.0 16
  223.0762 17.0 17
  225.09013 10.0 10
  233.06097 71.0 71
  234.06192 8.0 8
  234.07056 13.0 13
  237.09288 430.0 430
  238.06659 6.0 6
  238.09558 54.0 54
  239.06847 50.0 50
  239.09767 10.0 10
  240.06758 6.0 6
  250.06178 33.0 33
  251.07253 22.0 22
  252.08409 7.0 7
  253.09056 16.0 16
  254.09105 10.0 10
  254.09938 11.0 11
  255.10728 7.0 7
  265.08688 734.0 733
  265.13257 9.0 9
  266.09122 166.0 166
  267.06558 36.0 36
  267.0795 15.0 15
  267.09973 12.0 12
  268.07205 13.0 13
  268.10086 8.0 8
  282.09238 69.0 69
  283.08646 10.0 10
  297.11298 421.0 421
  298.09741 12.0 12
  298.11673 98.0 98
  299.12137 5.0 5
  328.10736 7.0 7
  328.15286 1000.0 999
  328.20273 15.0 15
//