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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00626

(S)-Luteanine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00626
RECORD_TITLE: (S)-Luteanine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C20H23NO4
COMMENT: Bottle Name:Isocorydine hydrochloride
COMMENT: PRIME Parent Name:Isocorydine
COMMENT: PRIME in-house No.:?V0334
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids (?V0334: Luteanine)

CH$NAME: Artabotrine
CH$NAME: Artabotrin
CH$NAME: Luteanine
CH$NAME: Luteanin
CH$NAME: Uzokoridin
CH$NAME: (S)-Luteanine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C20H23NO4
CH$EXACT_MASS: 341.4106
CH$SMILES: COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
CH$IUPAC: InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
CH$LINK: CAS 475-67-2 13552-72-2 36284-37-4
CH$LINK: CHEMSPIDER 9737 44304
CH$LINK: INCHIKEY QELDJEKNFOQJOY-ZDUSSCGKSA-N
CH$LINK: COMPTOX DTXSID50929035
CH$LINK: PUBCHEM CID:10143

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0093000000-3463786d1b7a2691f5ba
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  247.6 4.14 4
  247.7 6.34 6
  247.8 10.24 10
  247.9 14.68 14
  248.0 18.09 18
  248.1 19.26 19
  248.2 17.81 17
  248.3 14.12 14
  248.4 9.15 9
  248.5 4.34 4
  250.7 2.5 2
  250.8 4.4 4
  250.9 6.61 6
  251.0 8.31 8
  251.1 8.91 8
  251.2 8.39 8
  251.3 6.95 6
  251.4 4.83 4
  251.5 2.51 2
  263.6 2.09 2
  263.7 3.57 3
  263.8 5.62 5
  263.9 7.67 7
  264.0 9.08 9
  264.1 9.61 9
  264.2 9.17 9
  264.3 7.65 7
  264.4 5.19 5
  264.5 2.59 2
  278.2 1.67 1
  278.3 3.02 3
  278.4 5.29 5
  278.5 8.51 8
  278.6 13.93 13
  278.7 25.1 25
  278.8 44.77 44
  278.9 69.7 69
  279.0 90.76 90
  279.1 100.0 99
  279.2 95.82 95
  279.3 80.68 80
  279.4 57.72 57
  279.5 32.24 32
  279.6 12.34 12
  279.8 5.63 5
  279.9 11.63 11
  280.0 16.82 16
  280.1 19.33 19
  280.2 19.15 19
  280.3 16.63 16
  280.4 12.16 12
  280.5 6.84 6
  280.6 2.5 2
  295.5 2.04 2
  295.6 3.13 3
  295.7 5.25 5
  295.8 8.75 8
  295.9 13.06 13
  296.0 16.86 16
  296.1 18.92 18
  296.2 18.54 18
  296.3 15.58 15
  296.4 10.63 10
  296.5 5.2 5
  296.6 1.17 1
  310.4 2.14 2
  310.5 3.34 3
  310.6 5.26 5
  310.7 9.56 9
  310.8 17.8 17
  310.9 28.99 28
  311.0 39.26 39
  311.1 44.78 44
  311.2 44.12 44
  311.3 37.63 37
  311.4 26.67 26
  311.5 14.12 14
  311.6 4.11 4
  341.5 2.34 2
  341.6 3.42 3
  341.7 5.47 5
  341.8 9.66 9
  341.9 16.15 16
  342.0 23.28 23
  342.1 28.57 28
  342.2 30.26 30
  342.3 27.81 27
  342.4 21.55 21
  342.5 13.04 13
  342.6 5.07 5
  342.7 0.32 0
//

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