MassBank Record: MSBNK-RIKEN_NPDepo-NGA01127
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01127
RECORD_TITLE: Perfamine; 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: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids
CH$NAME: Perfamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C18H19NO4
CH$EXACT_MASS: 313.3564
CH$SMILES: COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(=O)C=C2
CH$IUPAC: InChI=1S/C18H19NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h5-8,10H,9H2,1-4H3
CH$LINK: CAS
59557-95-8
CH$LINK: INCHIKEY
AOCCRKXUBBAOQI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3110227
AC$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$SPLASH: splash10-0002-0090000000-6fdf84f57897ef3a2acb
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
230.4 1.54 1
230.5 3.22 3
230.6 6.12 6
230.7 10.56 10
230.8 16.54 16
230.9 22.87 22
231.0 27.27 27
231.1 28.15 28
231.2 25.49 25
231.3 20.09 20
231.4 13.0 12
231.5 5.95 5
231.6 1.05 1
245.2 0.68 0
245.3 3.02 3
245.4 7.0 6
245.5 12.35 12
245.6 21.07 21
245.7 36.13 36
245.8 57.18 57
245.9 78.72 78
246.0 93.99 93
246.1 100.0 99
246.2 97.1 97
246.3 84.63 84
246.4 61.56 61
246.5 32.54 32
246.6 8.35 8
246.7 0.0 0
313.7 2.13 2
313.8 3.9 3
313.9 6.05 6
314.0 7.97 7
314.1 9.08 9
314.2 9.27 9
314.3 8.65 8
314.4 7.07 7
314.5 4.47 4
314.6 1.68 1
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system version 2.2.8-SNAPSHOT