MassBank Record: MSBNK-RIKEN_NPDepo-NGA03378
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03378
RECORD_TITLE: retronecine; 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 ornithine, Pyrrolizidine alkaloids
CH$NAME: retronecine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C8H13NO2
CH$EXACT_MASS: 155.1983
CH$SMILES: OCC1=CCN2CC[C@@H](O)[C@@H]12
CH$IUPAC: InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1
CH$LINK: CAS
480-85-3
CH$LINK: CHEMSPIDER
9783 10180
CH$LINK: INCHIKEY
HJSJELVDQOXCHO-HTQZYQBOSA-N
CH$LINK: PUBCHEM
CID:10198
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: splash10-0a4i-0900000000-729862a3929ea2e88989
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
93.7 1.8 1
93.8 3.23 3
93.9 4.76 4
94.0 5.84 5
94.1 6.27 6
94.2 6.14 6
94.3 5.41 5
94.4 3.97 3
107.6 1.72 1
107.7 3.09 3
107.8 5.4 5
107.9 8.12 8
108.0 10.25 10
108.1 11.05 11
108.2 10.52 10
108.3 9.0 8
108.4 6.64 6
108.5 3.79 3
111.6 2.09 2
111.7 3.83 3
111.8 6.84 6
111.9 10.46 10
112.0 13.14 13
112.1 13.76 13
112.2 12.61 12
112.3 10.5 10
112.4 7.74 7
112.5 4.46 4
112.6 1.48 1
137.6 1.52 1
137.7 2.94 2
137.8 5.03 5
137.9 7.19 7
138.0 8.64 8
138.1 9.1 9
138.2 8.83 8
138.3 7.98 7
138.4 6.29 6
138.5 3.8 3
155.2 0.21 0
155.3 1.78 1
155.4 4.76 4
155.5 8.33 8
155.6 13.55 13
155.7 24.83 24
155.8 45.18 45
155.9 70.22 70
156.0 90.45 90
156.1 100.0 99
156.2 99.77 99
156.3 91.37 91
156.4 72.99 72
156.5 45.34 45
156.6 17.34 17
156.7 0.34 0
//