ACCESSION: MSBNK-RIKEN-PR300982
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$SPLASH: splash10-0a4i-0579000000-08b074220ad2b033a810
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  136.0526 6.0 6
  143.04485 6.0 6
  145.0582 6.0 6
  150.06668 9.0 9
  151.07451 186.0 186
  152.08202 10.0 10
  158.0719 47.0 47
  159.04758 5.0 5
  159.08122 21.0 21
  162.0887 10.0 10
  163.07738 5.0 5
  165.08266 14.0 14
  165.0923 26.0 26
  165.10207 10.0 10
  166.09415 5.0 5
  174.05779 9.0 9
  174.07025 38.0 38
  174.09131 8.0 8
  175.0769 7.0 7
  189.09167 176.0 176
  190.07463 12.0 12
  190.08412 37.0 37
  190.09732 17.0 17
  190.10527 6.0 6
  191.08604 18.0 18
  191.09543 13.0 13
  191.10307 10.0 10
  192.09863 9.0 9
  192.11134 6.0 6
  206.09428 8.0 8
  206.1181 804.0 803
  206.15874 6.0 6
  207.12102 125.0 125
  208.12404 8.0 8
  281.09918 6.0 6
  281.12741 8.0 8
  296.14014 23.0 23
  297.10898 9.0 9
  297.1412 6.0 6
  312.13641 8.0 8
  312.15472 10.0 10
  315.16022 7.0 7
  327.15051 18.0 18
  327.16385 44.0 44
  328.14673 6.0 6
  328.168 7.0 7
  358.1608 6.0 6
  358.20108 1000.0 999
  358.25381 23.0 23
//