MassBank Record: MSBNK-RIKEN_NPDepo-NGA03377
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03377
RECORD_TITLE: retronecine; 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, 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: splash10-001i-9300000000-a0d9007280d9d814193e
PK$NUM_PEAK: 293
PK$PEAK: m/z int. rel.int.
52.6 1.4 1
52.7 2.82 2
52.8 5.08 5
52.9 7.5 7
53.0 9.11 9
53.1 9.51 9
53.2 8.81 8
53.3 7.01 7
53.4 4.37 4
54.5 5.12 5
54.6 6.48 6
54.7 11.2 11
54.8 19.69 19
54.9 29.0 28
55.0 35.06 35
55.1 36.36 36
55.2 34.2 34
55.3 29.55 29
55.4 22.06 22
55.5 12.9 12
55.8 9.72 9
55.9 14.85 14
56.0 17.9 17
56.1 18.52 18
56.2 17.42 17
56.3 14.75 14
56.4 10.5 10
56.5 5.87 5
56.8 3.87 3
56.9 5.99 5
57.0 7.62 7
57.1 8.01 8
57.2 7.13 7
57.3 5.63 5
57.7 2.84 2
57.8 5.31 5
57.9 8.86 8
58.0 12.18 12
58.1 14.2 14
58.2 14.24 14
58.3 11.97 11
58.4 7.82 7
58.5 3.39 3
64.5 2.04 2
64.6 3.41 3
64.7 5.99 5
64.8 9.7 9
64.9 13.46 13
65.0 16.09 16
65.1 17.25 17
65.2 16.76 16
65.3 13.94 13
65.4 8.81 8
65.5 3.3 3
66.2 2.1 2
66.3 3.8 3
66.4 6.48 6
66.5 9.99 9
66.6 15.91 15
66.7 27.85 27
66.8 47.69 47
66.9 71.09 71
67.0 89.02 88
67.1 95.0 94
67.2 88.94 88
67.3 73.62 73
67.4 51.63 51
67.5 27.73 27
67.6 9.96 9
67.8 7.43 7
67.9 13.82 13
68.0 18.28 18
68.1 20.21 20
68.2 20.14 20
68.3 17.45 17
68.4 11.85 11
68.5 5.45 5
68.8 3.58 3
68.9 6.24 6
69.0 8.27 8
69.1 9.27 9
69.2 8.97 8
69.3 7.3 7
69.4 4.75 4
76.5 2.29 2
76.6 3.11 3
76.7 5.62 5
76.8 9.49 9
76.9 12.87 12
77.0 14.41 14
77.1 14.36 14
77.2 13.25 13
77.3 10.81 10
77.4 7.02 7
78.6 3.4 3
78.7 6.98 6
78.8 12.24 12
78.9 16.95 16
79.0 19.33 19
79.1 19.44 19
79.2 18.73 18
79.5 15.67 15
79.6 18.44 18
79.7 29.78 29
79.8 49.61 49
79.9 71.87 71
80.0 89.77 89
80.1 99.9 99
80.2 100.0 99
80.3 86.82 86
80.4 60.83 60
80.5 31.58 31
80.7 11.4 11
80.8 21.78 21
80.9 33.77 33
81.0 40.94 40
81.1 43.09 43
81.2 42.6 42
81.3 40.2 40
81.4 34.69 34
81.6 22.67 22
81.7 29.8 29
81.8 49.13 49
81.9 72.52 72
82.0 90.13 90
82.1 98.03 97
82.2 96.6 96
82.3 84.87 84
82.4 61.87 61
82.5 33.05 33
82.6 9.62 9
82.9 2.25 2
83.0 4.97 4
83.1 6.4 6
83.2 6.96 6
83.3 6.52 6
83.4 5.07 5
83.5 3.77 3
83.6 4.67 4
83.7 8.88 8
83.8 15.35 15
83.9 21.64 21
84.0 25.72 25
84.1 27.12 27
84.2 26.38 26
84.3 23.58 23
84.4 18.31 18
84.5 11.47 11
84.8 8.15 8
84.9 12.97 12
85.0 17.08 17
85.1 19.44 19
85.2 19.68 19
85.3 17.51 17
85.6 9.99 9
85.7 15.03 15
85.8 24.45 24
85.9 34.91 34
86.0 42.24 42
86.1 44.36 44
86.2 41.86 41
86.3 35.65 35
86.4 25.89 25
86.5 14.1 14
86.6 4.13 4
90.4 1.23 1
90.5 2.52 2
90.6 5.05 5
90.7 9.08 9
90.8 14.14 14
90.9 19.2 19
91.0 23.08 23
91.1 24.8 24
91.2 23.66 23
91.3 19.43 19
91.4 12.94 12
91.5 6.3 6
92.5 2.57 2
92.6 3.86 3
92.7 6.88 6
92.8 11.6 11
92.9 16.45 16
93.0 19.51 19
93.1 20.19 20
93.2 19.25 19
93.3 17.33 17
93.5 12.51 12
93.6 15.58 15
93.7 28.13 28
93.8 48.66 48
93.9 68.37 68
94.0 78.59 78
94.1 78.83 78
94.2 74.09 74
94.3 65.34 65
94.4 49.02 48
94.5 26.57 26
94.6 7.21 7
94.9 1.28 1
95.0 3.06 3
95.1 3.74 3
95.2 4.1 4
95.3 4.41 4
95.4 4.55 4
95.5 4.65 4
95.6 5.76 5
95.7 9.34 9
95.8 15.48 15
95.9 21.98 21
96.0 26.12 26
96.1 27.36 27
96.2 26.94 26
96.3 24.94 24
96.4 19.9 19
96.5 11.94 11
96.6 4.36 4
107.2 2.01 2
107.3 3.81 3
107.4 6.44 6
107.5 9.04 9
107.6 12.8 12
107.7 21.67 21
107.8 37.83 37
107.9 57.06 57
108.0 71.09 71
108.1 75.09 75
108.2 70.65 70
108.3 60.66 60
108.4 45.27 45
108.5 25.72 25
108.6 8.28 8
109.5 3.62 3
109.6 4.74 4
109.7 7.4 7
109.8 11.4 11
109.9 15.76 15
110.0 19.26 19
110.1 21.08 21
110.2 20.97 20
110.3 18.75 18
110.4 14.16 14
110.5 7.98 7
110.6 2.46 2
111.3 2.0 1
111.4 3.74 3
111.5 5.58 5
111.6 9.22 9
111.7 17.55 17
111.8 30.64 30
111.9 44.03 43
112.0 52.53 52
112.1 55.02 54
112.2 53.12 53
112.3 46.49 46
112.4 33.54 33
112.5 16.86 16
112.6 3.39 3
125.7 2.45 2
125.8 5.37 5
125.9 8.99 8
126.0 11.43 11
126.1 11.88 11
126.2 10.75 10
126.3 8.57 8
126.4 5.61 5
126.5 2.56 2
137.5 1.56 1
137.6 2.83 2
137.7 5.44 5
137.8 9.57 9
137.9 14.27 14
138.0 18.05 18
138.1 19.87 19
138.2 19.38 19
138.3 16.46 16
138.4 11.39 11
138.5 5.63 5
138.6 1.34 1
155.3 0.39 0
155.4 2.17 2
155.5 5.17 5
155.6 9.87 9
155.7 18.28 18
155.8 32.17 32
155.9 49.48 49
156.0 64.35 64
156.1 71.91 71
156.2 71.58 71
156.3 64.17 64
156.4 49.35 49
156.5 29.03 29
156.6 10.03 10
156.7 0.0 0
//