MassBank Record: MSBNK-RIKEN_NPDepo-NGA01972
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01972
RECORD_TITLE: Confoline; 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$NAME: Confoline
CH$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$SPLASH: splash10-01ox-8900000000-f70af1b867c3bf804863
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
54.7 2.15 2
54.8 3.32 3
54.9 4.56 4
55.0 5.4 5
55.1 5.37 5
55.2 4.46 4
55.3 3.14 3
66.4 1.33 1
66.5 2.52 2
66.6 4.25 4
66.7 6.84 6
66.8 10.31 10
66.9 13.95 13
67.0 16.6 16
67.1 17.46 17
67.2 16.64 16
67.3 14.65 14
67.4 11.83 11
67.7 8.62 8
67.8 13.53 13
67.9 19.45 19
68.0 23.52 23
68.1 24.65 24
68.2 23.31 23
68.3 19.76 19
68.4 14.0 13
68.5 7.25 7
68.6 1.95 1
76.6 2.18 2
76.7 3.57 3
76.8 5.14 5
76.9 6.47 6
77.0 7.19 7
77.1 7.21 7
77.2 6.69 6
77.3 5.6 5
77.4 3.84 3
77.5 1.78 1
81.3 2.36 2
81.4 3.66 3
81.5 5.63 5
81.6 9.03 9
81.7 14.96 14
81.8 23.5 23
81.9 32.79 32
82.0 40.09 40
82.1 43.7 43
82.2 43.19 43
82.3 38.18 38
82.4 28.63 28
82.5 16.58 16
82.6 6.2 6
82.7 0.84 0
90.5 1.91 1
90.6 3.4 3
90.7 5.37 5
90.8 7.95 7
90.9 10.94 10
91.0 13.5 13
91.1 14.72 14
91.2 14.25 14
91.3 12.14 12
91.4 8.6 8
91.5 4.46 4
91.6 1.19 1
92.2 0.52 0
92.3 1.68 1
92.4 5.3 5
92.5 12.09 12
92.6 22.42 22
92.7 36.99 36
92.8 56.03 55
92.9 76.81 76
93.0 93.27 93
93.1 100.0 99
93.2 95.72 95
93.3 81.6 81
93.4 59.12 59
93.5 32.45 32
93.6 9.86 9
93.7 0.0 0
109.3 1.4 1
109.4 2.92 2
109.5 6.79 6
109.6 14.04 14
109.7 26.62 26
109.8 45.3 45
109.9 66.15 66
110.0 81.56 81
110.1 86.6 86
110.2 82.43 82
110.3 71.96 71
110.4 55.5 55
110.5 34.11 34
110.6 13.64 13
110.7 1.28 1
123.6 2.08 2
123.7 3.39 3
123.8 5.12 5
123.9 7.08 7
124.0 8.7 8
124.1 9.32 9
124.2 8.7 8
124.3 7.05 7
124.4 4.71 4
124.5 2.24 2
137.3 1.58 1
137.4 3.75 3
137.5 7.95 7
137.6 15.1 15
137.7 26.01 25
137.8 40.6 40
137.9 56.67 56
138.0 69.7 69
138.1 75.37 75
138.2 72.67 72
138.3 63.43 63
138.4 49.55 49
138.5 33.13 33
138.6 18.84 18
138.8 15.6 15
138.9 24.84 24
139.0 34.09 34
139.1 38.91 38
139.2 37.88 37
139.3 31.83 31
139.4 22.45 22
139.5 12.06 12
139.6 3.76 3
164.7 2.15 2
164.8 3.37 3
164.9 4.76 4
165.0 5.83 5
165.1 6.3 6
165.2 6.18 6
165.3 5.36 5
165.4 3.72 3
165.5 1.71 1
//
system version 2.2.8-SNAPSHOT