MassBank Record: 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) \n

ACCESSION: NGA00626
RECORD_TITLE: (S)-Luteanine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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$EXACT_MASS: 341.41061 CH$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$LINK: PUBCHEM CID:9737 44304 CH$LINK: INCHIKEY QELDJEKNFOQJOY-ZDUSSCGKSA-N
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 //