ACCESSION: MSBNK-RIKEN-PR300998
RECORD_TITLE: Laudanosine; 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$NAME: Laudanosine
CH$COMPOUND_CLASS: Benzylisoquinolines
CH$FORMULA: C₂₁H₂₇NO₄
CH$EXACT_MASS: 357.45
CH$SMILES: COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1
CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
CH$LINK: INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-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 4.2568
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 358.2012848

PK$SPLASH: splash10-0a4i-0689000000-b6383e63e29bedde1c50
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  105.07037 6.0 6
  107.04962 6.0 6
  129.06967 6.0 6
  136.05327 5.0 5
  145.08948 6.0 6
  150.06754 18.0 18
  151.07516 201.0 201
  152.08055 21.0 21
  158.0705 38.0 38
  158.07903 9.0 9
  159.05037 6.0 6
  159.08488 8.0 8
  162.08575 8.0 8
  165.09074 45.0 45
  166.09447 5.0 5
  174.05794 6.0 6
  174.06911 63.0 63
  175.07541 8.0 8
  189.09119 145.0 145
  190.08032 19.0 19
  190.08951 69.0 69
  191.08595 9.0 9
  191.09488 45.0 45
  192.09554 8.0 8
  192.10461 9.0 9
  206.11848 859.0 858
  206.16022 9.0 9
  207.12163 133.0 133
  208.12042 9.0 9
  238.09625 8.0 8
  268.1109 5.0 5
  269.11621 6.0 6
  281.11816 19.0 19
  283.12592 5.0 5
  296.13998 38.0 38
  297.11685 9.0 9
  297.15195 6.0 6
  315.15604 6.0 6
  327.15958 72.0 72
  328.16171 18.0 18
  358.15155 7.0 7
  358.20148 1000.0 999
  358.25452 22.0 22
//