ACCESSION: MSBNK-Fiocruz-FIO01072
RECORD_TITLE: Hulupinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.txt
CH$NAME: Hulupinic acid
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C15H20O4
CH$EXACT_MASS: 264.13619
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-0002-0900000000-c50523ae97c1dbc1eff8
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
115.053500 6040.000000 422
116.059300 1323.000000 92
117.068900 3793.000000 265
118.072500 582.000000 41
119.048100 896.000000 63
119.084300 839.000000 59
121.027200 629.000000 44
121.064100 8861.000000 619
122.067400 1059.000000 74
123.043300 555.000000 39
125.058800 624.000000 44
127.038300 953.000000 67
127.053300 927.000000 65
128.061600 1363.000000 95
129.068900 1761.000000 123
130.040900 567.000000 40
130.075700 583.000000 41
131.048600 10371.000000 725
131.084700 3234.000000 226
132.053600 1471.000000 103
132.088800 538.000000 38
133.064100 1328.000000 93
134.035400 551.000000 38
135.043100 1411.000000 99
135.080100 5337.000000 373
136.083100 662.000000 46
137.059000 570.000000 40
139.038700 3700.000000 259
139.074900 1996.000000 139
141.017900 9610.000000 671
141.069200 1412.000000 99
142.021200 958.000000 67
142.075800 615.000000 43
143.048800 569.000000 40
143.085000 1004.000000 70
144.056500 2633.000000 184
145.064500 13853.000000 968
145.100300 694.000000 48
146.068300 1580.000000 110
147.043400 933.000000 65
148.051100 805.000000 56
149.023600 636.000000 44
149.059400 14299.000000 999
149.096100 1174.000000 82
150.062700 1768.000000 124
153.054700 2690.000000 188
153.090200 671.000000 47
155.033600 2925.000000 204
155.060200 2386.000000 167
155.085100 509.000000 36
158.071800 541.000000 38
159.043800 6124.000000 428
159.080100 4320.000000 302
160.049200 1061.000000 74
160.084100 770.000000 54
161.059300 1259.000000 88
162.030900 785.000000 55
162.066400 655.000000 46
163.038600 2403.000000 168
163.075200 4343.000000 303
164.043100 525.000000 37
164.078200 644.000000 45
167.033700 830.000000 58
167.070200 3955.000000 276
168.092200 549.000000 38
169.073600 499.000000 35
173.059400 5099.000000 356
173.131600 472.000000 33
174.062800 843.000000 59
176.046500 1409.000000 98
177.054500 7310.000000 511
177.090700 871.000000 61
178.058400 933.000000 65
180.041400 745.000000 52
181.048900 619.000000 43
181.065200 473.000000 33
181.085800 1390.000000 97
187.075400 1717.000000 120
190.062300 601.000000 42
191.070000 1979.000000 138
192.073600 481.000000 34
194.057000 555.000000 39
195.064900 923.000000 64
205.086700 561.000000 39
//
