ACCESSION: MSBNK-Fiocruz-FIO00860
RECORD_TITLE: Hydroheptilidic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2019.01.15
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA58_Hydrohepteli_pos_40eV.txt
CH$NAME: Hydroheptilidic-acid
CH$COMPOUND_CLASS: Natural Product; Carbonic acid derivatives
CH$FORMULA: C15H22O6
CH$EXACT_MASS: 298.14164
CH$SMILES: OCC(C(O)=O)=CC(C(C(C)C)1)C(C(=O)2)C(O)(CO2)CC1
CH$IUPAC: InChI=1S/C15H22O6/c1-8(2)10-3-4-15(20)7-21-14(19)12(15)11(10)5-9(6-16)13(17)18/h5,8,10-12,16,20H,3-4,6-7H2,1-2H3,(H,17,18)/b9-5+
CH$LINK: INCHIKEY
WGNDRSIKIXVFLD-WEVVVXLNSA-N
AC$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$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$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++ 2.7.4
PK$SPLASH: splash10-004i-0910000000-243c0fa6fa2690965696
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
91.053800 573.000000 32
93.070100 345.000000 19
105.069800 1424.000000 80
107.085000 794.000000 45
109.064400 341.000000 19
111.043200 243.000000 14
115.053900 468.000000 26
116.061100 934.000000 53
117.069100 1948.000000 110
118.074100 239.000000 13
119.085100 4628.000000 261
120.089800 432.000000 24
121.064600 1412.000000 79
123.043100 452.000000 25
128.061600 1138.000000 64
129.069500 4725.000000 266
130.075300 826.000000 47
131.085200 9107.000000 513
132.089000 1068.000000 60
133.100800 1746.000000 98
134.104600 298.000000 17
135.080100 1101.000000 62
137.059600 378.000000 21
141.069200 1610.000000 91
142.077500 2540.000000 143
143.085100 4516.000000 254
144.092200 1382.000000 78
145.100900 3331.000000 188
146.070800 515.000000 29
147.080200 5789.000000 326
148.084700 972.000000 55
149.095900 4751.000000 267
150.099300 367.000000 21
153.069100 446.000000 25
155.085500 1275.000000 72
156.092900 4746.000000 267
157.100600 4529.000000 255
158.107000 1111.000000 63
159.080100 5000.000000 282
160.086500 562.000000 32
161.095700 1474.000000 83
163.075300 335.000000 19
165.069800 447.000000 25
166.077400 629.000000 35
167.084600 303.000000 17
168.093100 892.000000 50
169.100000 675.000000 38
171.116700 5776.000000 325
172.121100 716.000000 40
173.132300 1058.000000 60
174.104000 553.000000 31
175.075300 17744.000000 999
176.078600 2050.000000 115
177.090500 2837.000000 160
178.094400 480.000000 27
181.100700 1314.000000 74
183.116100 530.000000 30
184.088000 1146.000000 65
185.095600 752.000000 42
186.102500 446.000000 25
187.111400 822.000000 46
189.127500 1958.000000 110
190.131500 327.000000 18
199.111900 3557.000000 200
200.115300 536.000000 30
201.127100 439.000000 25
203.070000 7395.000000 416
204.073600 847.000000 48
205.121400 390.000000 22
217.121800 1452.000000 82
218.126400 248.000000 14
221.080400 2998.000000 169
222.084600 364.000000 20
227.106100 807.000000 45
245.117400 356.000000 20
//
