MassBank Record: MSBNK-RIKEN_NPDepo-NGA01970
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01970
RECORD_TITLE: Confoline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$NAME: Confoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C17H21NO5
CH$EXACT_MASS: 319.3606
CH$SMILES: COc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C=O)cc1OC
CH$IUPAC: InChI=1S/C17H21NO5/c1-21-15-6-3-11(7-16(15)22-2)17(20)23-14-8-12-4-5-13(9-14)18(12)10-19/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3/t12-,13+,14?
CH$LINK: CAS
76971-33-0
CH$LINK: INCHIKEY
KKWQKDSIGOIGIK-PBWFPOADSA-N
CH$LINK: PUBCHEM
CID:904900
AC$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$SPLASH: splash10-000i-0900000000-073d267575a175e4ffbd
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
92.6 2.03 2
92.7 3.4 3
92.8 5.41 5
92.9 7.76 7
93.0 9.62 9
93.1 10.3 10
93.2 9.85 9
93.3 8.58 8
93.4 6.56 6
93.5 3.92 3
109.6 1.58 1
109.7 2.81 2
109.8 4.65 4
109.9 6.81 6
110.0 8.76 8
110.1 9.97 9
110.2 10.14 10
110.3 9.15 9
110.4 6.98 6
110.5 4.04 4
137.3 0.99 0
137.4 2.83 2
137.5 6.62 6
137.6 14.6 14
137.7 29.41 29
137.8 51.07 51
137.9 74.78 74
138.0 92.81 92
138.1 100.0 99
138.2 96.72 96
138.3 85.35 85
138.4 66.32 66
138.5 41.19 41
138.6 17.03 17
138.7 2.32 2
182.6 2.62 2
182.7 4.31 4
182.8 6.65 6
182.9 9.43 9
183.0 12.1 12
183.1 14.0 13
183.2 14.51 14
183.3 13.16 13
183.4 9.94 9
183.5 5.64 5
183.6 1.81 1
319.9 2.37 2
320.0 3.61 3
320.1 4.79 4
320.2 5.45 5
320.3 5.28 5
320.4 4.28 4
320.5 2.7 2
//
system version 2.2.4-SNAPSHOT