ACCESSION: MSBNK-RIKEN_NPDepo-CB000137
RECORD_TITLE: evodiamine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C19H17N3O
COMMENT: Bottle Name:Evodiamine
COMMENT: PRIME Parent Name:Evodiamine
COMMENT: PRIME in-house No.:V0296
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Indoloquinolizidine alkaloids, Indole alkaloids
CH$NAME: evodiamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C19H17N3O
CH$EXACT_MASS: 303.3668
CH$SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
CH$IUPAC: InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
CH$LINK: CAS
518-17-2
CH$LINK: CHEMSPIDER
133343 390624
CH$LINK: INCHIKEY
TXDUTHBFYKGSAH-SFHVURJKSA-N
CH$LINK: COMPTOX
DTXSID10966123
CH$LINK: PUBCHEM
CID:442088
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0609000000-c7ebdf5605b530692b41
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
105.6000 209802.8438 22
105.7000 229743.7188 24
105.8000 208954.2969 21
105.9000 207257.2188 21
106.0000 254775.7500 26
106.3000 220197.5469 23
106.4000 248835.9531 26
115.5000 207893.6406 21
115.6000 274928.7188 29
115.7000 381845.4063 40
115.8000 366147.4063 39
115.9000 633863.4375 68
116.0000 1090805.2500 118
116.1000 468184.9063 50
116.2000 342600.2500 36
116.3000 226137.3750 23
116.4000 265170.5000 28
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117.8000 257533.5625 27
117.9000 291475.4063 30
118.0000 437849.4688 47
133.4000 2177792.2500 237
133.5000 4663818.5000 510
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607.2000 225500.9531 23
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