MassBank Record: MSBNK-RIKEN_NPDepo-NGA02064
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02064
RECORD_TITLE: Convolicine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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 ornithine, Tropane alkaloids
CH$NAME: Convolicine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C18H23NO5
CH$EXACT_MASS: 333.3877
CH$SMILES: COc1ccc(C(=O)OC2CC3CCC(C2)N3C(C)=O)cc1OC
CH$IUPAC: InChI=1S/C18H23NO5/c1-11(20)19-13-5-6-14(19)10-15(9-13)24-18(21)12-4-7-16(22-2)17(8-12)23-3/h4,7-8,13-15H,5-6,9-10H2,1-3H3
CH$LINK: CAS
72994-86-6
CH$LINK: INCHIKEY
HZEOENYXYFFKIU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3788763
AC$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$SPLASH: splash10-03di-1900000000-08a013f33dd71cd49383
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
59.6 2.02 2
59.7 3.24 3
59.8 4.89 4
59.9 6.66 6
60.0 8.01 8
60.1 8.49 8
60.2 7.96 7
60.3 6.52 6
60.4 4.43 4
60.5 2.18 2
92.5 1.79 1
92.6 3.53 3
92.7 6.26 6
92.8 10.04 10
92.9 14.15 14
93.0 17.11 17
93.1 17.9 17
93.2 16.76 16
93.3 14.41 14
93.4 11.0 10
93.5 6.67 6
93.6 2.54 2
109.3 1.34 1
109.4 3.48 3
109.5 7.8 7
109.6 15.74 15
109.7 29.03 29
109.8 48.25 48
109.9 70.7 70
110.0 90.02 89
110.1 100.0 99
110.2 98.7 98
110.3 87.49 87
110.4 67.73 67
110.5 42.02 41
110.6 17.3 17
110.7 2.04 2
151.5 1.93 1
151.6 3.93 3
151.7 7.18 7
151.8 11.71 11
151.9 16.89 16
152.0 21.46 21
152.1 24.13 24
152.2 24.28 24
152.3 22.02 21
152.4 17.52 17
152.5 11.26 11
152.6 4.88 4
152.7 0.56 0
//
system version 2.2.4-SNAPSHOT