ACCESSION: MSBNK-Fiocruz-FIO00771
RECORD_TITLE: Anhydrocochlioquinone A; 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] CBA28_Anhydrocochlioq_pos_40eV_1-2_01_1555.txt
CH$NAME: Anhydrocochlioquinone A
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C30H42O7
CH$EXACT_MASS: 514.29305
CH$SMILES: [C@](C2)([C@@]1(C)C(=C4)C(Oc(c43)c(=O)c(cc3=O)[C@H](C)[C@@H]([C@@H](C)CC)OC(C)=O)[C@H]2C)(O[C@@H]([C@](C)(C)O)CC1)[H]
CH$IUPAC: InChI=1S/C30H42O7/c1-9-15(2)26(35-18(5)31)17(4)19-14-22(32)20-13-21-27(37-28(20)25(19)33)16(3)12-24-30(21,8)11-10-23(36-24)29(6,7)34/h13-17,23-24,26-27,34H,9-12H2,1-8H3/t15-,16-,17-,23+,24+,26+,27?,30+/m0/s1
CH$LINK: INCHIKEY
CBLRPZZCLBREIA-YYRMTXNWSA-N
AC$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$SPLASH: splash10-003u-0983100000-f40a61f4c54d1c0264b6
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
95.085500 401.000000 22
97.099500 573.000000 32
99.080000 612.000000 34
107.085500 1372.000000 76
109.101100 869.000000 48
119.086100 652.000000 36
121.101300 483.000000 27
125.096400 7887.000000 435
126.099500 477.000000 26
127.112300 1593.000000 88
131.086200 453.000000 25
133.101400 864.000000 48
143.107100 12979.000000 715
144.110500 1065.000000 59
145.101900 1732.000000 95
147.117100 551.000000 30
151.111800 701.000000 39
159.117300 424.000000 23
161.096400 560.000000 31
165.054900 1089.000000 60
177.054500 12427.000000 685
178.058200 1489.000000 82
187.148200 1208.000000 67
189.055200 424.000000 23
191.070200 960.000000 53
201.091500 613.000000 34
203.143000 1917.000000 106
205.158200 2062.000000 114
215.106200 970.000000 53
217.085600 1790.000000 99
217.158200 747.000000 41
219.101700 424.000000 23
222.161800 1180.000000 65
229.085200 1187.000000 65
231.101500 508.000000 28
233.116900 18123.000000 999
234.120500 2738.000000 151
235.131200 718.000000 40
241.084900 654.000000 36
243.100700 1082.000000 60
251.127400 548.000000 30
255.101700 620.000000 34
257.117400 985.000000 54
259.131700 649.000000 36
267.137600 881.000000 49
269.118000 426.000000 23
271.133800 573.000000 32
281.118400 773.000000 43
282.124200 421.000000 23
283.132900 498.000000 27
285.148300 1257.000000 69
287.164500 659.000000 36
295.133600 1189.000000 66
297.148500 499.000000 28
299.164500 1106.000000 61
309.148700 438.000000 24
311.164100 946.000000 52
313.178800 488.000000 27
338.186500 368.000000 20
339.195300 661.000000 36
351.195900 3558.000000 196
352.199100 897.000000 49
365.210700 636.000000 35
367.191200 967.000000 53
369.205500 532.000000 29
381.206900 2249.000000 124
382.210400 453.000000 25
383.185300 2829.000000 156
384.189400 839.000000 46
385.200700 844.000000 47
387.216900 2053.000000 113
388.219300 507.000000 28
399.216800 1954.000000 108
400.219900 521.000000 29
419.257500 546.000000 30
437.268900 1859.000000 102
438.271900 620.000000 34
455.279800 3253.000000 179
456.284000 860.000000 47
517.386600 1137.000000 63
518.390300 381.000000 21
//
