MassBank Record: MSBNK-Fiocruz-FIO00244
ACCESSION: MSBNK-Fiocruz-FIO00244
RECORD_TITLE: Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB082b_Seneciphylline_pos_50eV_CB000034.txt
CH$NAME: Seneciphylline
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C18H23NO5
CH$EXACT_MASS: 333.15762
CH$SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1
CH$IUPAC: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
CH$LINK: CAS
480-81-9
CH$LINK: KEGG
C10391
CH$LINK: KNAPSACK
C00002117
CH$LINK: NIKKAJI
J15.536E
CH$LINK: PUBCHEM 12577
CH$LINK: INCHIKEY
FCEVNJIUIMLVML-QPSVUOIXSA-N
CH$LINK: COMPTOX
DTXSID8026016
AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 120.081300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05g0-2900000000-c16eae3c51bbf1c748a6
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
79.053200 183.000000 17
80.048900 358.000000 34
81.069100 226.000000 21
82.064300 353.000000 33
91.054300 1401.000000 131
92.050300 345.000000 32
93.070100 1324.000000 124
94.065400 5380.000000 504
95.085900 681.000000 64
96.081100 2214.000000 208
97.084500 156.000000 15
103.054800 1324.000000 124
104.052300 132.000000 12
105.070500 1844.000000 173
106.066000 1018.000000 95
107.073600 1059.000000 99
108.081200 3142.000000 295
109.065300 3340.000000 313
110.096900 1527.000000 143
112.076300 422.000000 40
115.054900 152.000000 14
117.070200 290.000000 27
118.065600 1769.000000 166
119.073000 643.000000 60
120.081300 10656.000000 999
121.085900 994.000000 93
122.096800 1896.000000 178
123.081000 1884.000000 177
124.082000 125.000000 12
128.062600 129.000000 12
129.070300 264.000000 25
131.085900 224.000000 21
132.081300 260.000000 24
133.065300 880.000000 83
134.096800 364.000000 34
135.081000 236.000000 22
136.076300 452.000000 42
138.091800 9924.000000 930
139.095400 794.000000 74
140.107200 379.000000 36
141.070400 123.000000 12
142.077600 151.000000 14
143.085600 166.000000 16
144.081400 169.000000 16
145.101300 129.000000 12
146.096800 297.000000 28
147.081000 128.000000 12
148.112300 319.000000 30
150.091900 156.000000 15
151.075800 1360.000000 128
152.079300 136.000000 13
156.102100 1140.000000 107
157.103400 139.000000 13
158.096600 270.000000 25
160.112700 167.000000 16
161.060000 147.000000 14
164.107300 137.000000 13
172.112100 284.000000 27
176.106900 131.000000 12
246.148800 289.000000 27
274.144000 160.000000 15
306.170200 1235.000000 116
307.173300 242.000000 23
334.165300 690.000000 65
335.168700 163.000000 15
//
system version 2.2.8-SNAPSHOT