MassBank Record: MSBNK-Fiocruz-FIO00799
ACCESSION: MSBNK-Fiocruz-FIO00799
RECORD_TITLE: Isoplumericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2014.10.14)
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] CBA32_Isoplumericin_pos_40eV_1-6_01_1571.txt
CH$NAME: Isoplumericin
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C15H14O6
CH$EXACT_MASS: 290.07904
CH$SMILES: COC(=O)C(=C4)[C@@]([H])(C=3)[C@]([H])([C@]([H])(O4)1)[C@](C3)(O2)[C@]([H])(C(=CC)C(=O)2)O1
CH$IUPAC: InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1
CH$LINK: CAS
31298-76-7
CH$LINK: CHEMSPIDER
4444875
CH$LINK: KEGG
C09787
CH$LINK: KNAPSACK
C00003087
CH$LINK: NIKKAJI
J907.073G
CH$LINK: PUBCHEM 11975
CH$LINK: INCHIKEY
VFXXNAVZODKBIW-SIEBBUFOSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2
PK$SPLASH: splash10-05qj-0900000000-3b70fb4ec946b0fcda89
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
95.049000 790.000000 162
97.028300 640.000000 132
105.033900 722.000000 148
109.065300 203.000000 42
113.023700 210.000000 43
115.054000 878.000000 180
116.060400 225.000000 46
117.033700 764.000000 157
121.028500 922.000000 189
122.033500 198.000000 41
128.062100 1517.000000 312
129.069700 2033.000000 418
130.074300 324.000000 67
131.085700 453.000000 93
133.028600 4861.000000 999
134.033300 538.000000 111
135.044000 350.000000 72
137.060100 328.000000 67
139.039400 2393.000000 492
140.044100 211.000000 43
141.069900 740.000000 152
143.049200 534.000000 110
144.056500 465.000000 96
145.028600 2894.000000 595
146.032900 313.000000 64
149.023400 570.000000 117
150.031000 2035.000000 418
151.035100 269.000000 55
155.060600 878.000000 180
157.064700 2544.000000 523
158.070200 362.000000 74
159.079800 295.000000 61
161.060000 285.000000 59
165.054600 3272.000000 672
166.058000 278.000000 57
167.048900 223.000000 46
168.057100 210.000000 43
169.065100 385.000000 79
171.043500 1226.000000 252
173.059600 934.000000 192
177.054400 484.000000 99
185.059200 2462.000000 506
186.063100 438.000000 90
189.054000 322.000000 66
195.043500 221.000000 45
199.038300 1089.000000 224
203.068400 271.000000 56
213.054300 1132.000000 233
241.048900 274.000000 56
//