MassBank Record: MSBNK-RIKEN_NPDepo-NGA00108
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00108
RECORD_TITLE: Dubinidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids
CH$NAME: Dubinidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C15H17NO4
CH$EXACT_MASS: 275.307
CH$SMILES: COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2
CH$IUPAC: InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3
CH$LINK: CAS
22964-77-8
CH$LINK: CHEMSPIDER
391202
CH$LINK: INCHIKEY
NETGEQWGGLFVRL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30331995
CH$LINK: PUBCHEM
CID:442897
AC$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$SPLASH: splash10-004i-0090000000-8b9fddb22faaf97a3522
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
257.7 1.98 1
257.8 3.84 3
257.9 6.31 6
258.0 8.54 8
258.1 9.7 9
258.2 9.45 9
258.3 7.93 7
258.4 5.52 5
258.5 2.87 2
275.2 0.36 0
275.3 1.81 1
275.4 4.25 4
275.5 7.38 7
275.6 12.74 12
275.7 23.86 23
275.8 42.68 42
275.9 65.86 65
276.0 86.15 86
276.1 97.93 97
276.2 100.0 99
276.3 92.39 92
276.4 73.87 73
276.5 46.25 46
276.6 18.42 18
276.7 1.21 1
//
system version 2.2.8-SNAPSHOT