ACCESSION: MSBNK-RIKEN-PR300990
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$SPLASH: splash10-0a4i-0980000000-b985c2837b9c084cdbff
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  108.05828 5.0 5
  129.07158 11.0 11
  133.06252 5.0 5
  135.08342 8.0 8
  136.05486 14.0 14
  144.04776 5.0 5
  145.05675 7.0 7
  145.06517 7.0 7
  145.09192 5.0 5
  146.06963 9.0 9
  147.08527 7.0 7
  150.06238 7.0 7
  150.07362 20.0 20
  151.07617 436.0 436
  152.08054 40.0 40
  158.07127 53.0 53
  158.07782 39.0 39
  159.04555 6.0 6
  159.07753 31.0 31
  159.08517 14.0 14
  160.07893 7.0 7
  162.08487 5.0 5
  162.09848 8.0 8
  163.06921 6.0 6
  163.07695 5.0 5
  165.09346 83.0 83
  166.09677 16.0 16
  174.06181 68.0 68
  174.07191 71.0 71
  175.06873 8.0 8
  175.07715 8.0 8
  175.09949 8.0 8
  177.09612 10.0 10
  188.11165 11.0 11
  189.09271 333.0 333
  190.07715 18.0 18
  190.09335 85.0 85
  191.08307 15.0 15
  191.09128 43.0 43
  191.10477 26.0 26
  192.09567 12.0 12
  192.10686 15.0 15
  206.11925 1000.0 999
  207.11699 83.0 83
  207.12733 80.0 80
  208.09384 5.0 5
  208.11975 8.0 8
  208.12907 14.0 14
  264.10812 5.0 5
  265.11835 8.0 8
  268.11179 8.0 8
  269.11224 14.0 14
  269.12418 6.0 6
  281.11005 13.0 13
  281.12503 31.0 31
  282.11728 9.0 9
  282.13312 9.0 9
  284.13605 11.0 11
  285.11676 6.0 6
  296.11584 7.0 7
  296.12778 24.0 24
  296.14594 58.0 58
  297.10715 15.0 15
  297.14069 16.0 16
  298.12823 6.0 6
  300.14453 8.0 8
  312.11987 12.0 12
  312.14395 29.0 29
  327.15085 10.0 10
  327.16492 13.0 13
//