ACCESSION: MSBNK-Fiocruz-FIO01070
RECORD_TITLE: Hulupinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2020.06.09
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA94_Hulupinic-acid_pos_20eV.txt
CH$NAME: Hulupinic acid
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C15H20O4
CH$EXACT_MASS: 264.13617
CH$SMILES: CC(C)=CCC(CC=C(C)C)(C(=O)1)C(=O)C(O)=C(O)1
CH$IUPAC: InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3
CH$LINK: INCHIKEY
KKNXLCGOZLVUHL-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-0002-0910000000-30f9bbd7be0866453ef4
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
115.052700 1114.000000 13
117.068800 1875.000000 22
119.047900 1191.000000 14
121.063800 13996.000000 161
122.067200 1494.000000 17
131.048400 4093.000000 47
131.085000 2245.000000 26
133.064100 1055.000000 12
135.043400 1839.000000 21
135.079800 11276.000000 130
136.083100 1465.000000 17
139.038500 2176.000000 25
139.074900 5858.000000 67
141.017600 7899.000000 91
145.064400 14936.000000 172
145.100400 985.000000 11
146.068200 1699.000000 20
147.079800 1075.000000 12
149.059500 86771.000000 999
149.095600 2390.000000 28
149.131200 1132.000000 13
150.062800 8917.000000 103
151.073800 949.000000 11
153.054400 3805.000000 44
153.090600 3394.000000 39
155.033500 3315.000000 38
159.043900 8215.000000 95
159.080100 4990.000000 57
159.116700 1145.000000 13
160.047500 1215.000000 14
161.059700 1619.000000 19
163.039300 1689.000000 19
163.075200 40589.000000 467
164.078300 4901.000000 56
167.034800 1632.000000 19
167.070200 50423.000000 581
168.073600 5159.000000 59
173.059600 24679.000000 284
173.095600 1111.000000 13
173.132400 5301.000000 61
174.063200 3489.000000 40
177.054700 66426.000000 765
177.091100 7087.000000 82
178.058300 8088.000000 93
178.093900 933.000000 11
179.069800 3585.000000 41
181.049600 3442.000000 40
181.085900 32471.000000 374
182.089100 3719.000000 43
183.117000 1861.000000 21
187.075300 7221.000000 83
187.111500 1245.000000 14
188.078900 1301.000000 15
191.070400 73137.000000 842
191.106100 3437.000000 40
191.142900 4711.000000 54
192.073700 10190.000000 117
192.146200 982.000000 11
193.076500 1401.000000 16
195.065400 77834.000000 896
195.101100 4889.000000 56
196.068700 10169.000000 117
197.074000 1395.000000 16
201.127400 4145.000000 48
205.085900 11851.000000 136
205.122200 969.000000 11
206.089800 1497.000000 17
209.081100 72689.000000 837
209.116600 3650.000000 42
210.084300 9585.000000 110
211.086600 1299.000000 15
211.112300 1391.000000 16
219.138000 4552.000000 52
220.140900 933.000000 11
223.096500 10346.000000 119
224.099400 1690.000000 19
229.122500 2635.000000 30
237.148600 1209.000000 14
247.133000 3905.000000 45
265.143300 4282.000000 49
266.147200 1107.000000 13
//
