ACCESSION: MSBNK-RIKEN-PR301006
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$SPLASH: splash10-0a4i-0970000000-4085a413606f02a270a6
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  107.05125 6.0 6
  129.067 11.0 11
  130.07501 6.0 6
  131.0869 7.0 7
  135.08557 6.0 6
  136.05386 16.0 16
  137.05884 8.0 8
  144.05067 8.0 8
  144.05991 13.0 13
  145.09435 5.0 5
  146.07253 6.0 6
  150.06822 32.0 32
  151.076 479.0 479
  152.07767 47.0 47
  158.07376 104.0 104
  159.04433 9.0 9
  159.06833 6.0 6
  159.07396 14.0 14
  159.08272 22.0 22
  161.08525 7.0 7
  162.08868 7.0 7
  162.09526 8.0 8
  165.091 90.0 90
  166.1039 8.0 8
  173.08511 7.0 7
  174.06923 167.0 167
  175.07137 35.0 35
  177.09496 8.0 8
  188.0847 6.0 6
  189.09158 313.0 313
  190.09134 107.0 107
  191.08772 30.0 30
  191.09799 56.0 56
  192.10121 36.0 36
  193.11626 6.0 6
  203.10486 8.0 8
  206.08498 14.0 14
  206.11865 1000.0 999
  207.07867 7.0 7
  207.12173 144.0 144
  208.12274 12.0 12
  208.13084 8.0 8
  223.11133 5.0 5
  238.09772 6.0 6
  249.09018 6.0 6
  253.12321 8.0 8
  264.11569 7.0 7
  265.12399 11.0 11
  269.11572 8.0 8
  281.10815 12.0 12
  281.12094 26.0 26
  282.12354 13.0 13
  284.14142 14.0 14
  295.13013 6.0 6
  296.14282 88.0 88
  297.10602 13.0 13
  297.12531 10.0 10
  297.14774 14.0 14
  298.12366 6.0 6
  300.14044 5.0 5
  312.13229 20.0 20
  312.14285 22.0 22
  313.12836 5.0 5
  313.14481 6.0 6
  327.1582 21.0 21
  328.16898 5.0 5
  358.2103 8.0 8
//