ACCESSION: MSBNK-Fiocruz-FIO00976
RECORD_TITLE: Bacoside A3; 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] CBA76_Bacoside-A3_pos_40eV.txt
CH$NAME: Bacoside A3
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C47H76O18
CH$EXACT_MASS: 928.50318
CH$SMILES: CC(C)=CC(C9)OC(O2)(C1)C(C9(C)O)(C(C8)([H])C(C(C7)(C)C(C8)([H])C(C6)(C([H])(C7)C(C(C6)OC(C(OC(C(O)5)OC(C(O)5)CO)3)OC(CO)C(C3OC(C(O)4)OC(C(C(O)4)O)CO)O)(C)C)C)1C2)[H]
CH$IUPAC: InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1
CH$LINK: INCHIKEY
CDEVGTJBRPBOPH-INTDMYAHSA-N
AC$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$SPLASH: splash10-0a4r-0323900000-506350554b4d5edc1d9b
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
121.097400 1642.000000 12
123.113300 12556.000000 94
124.116600 1410.000000 11
127.035700 5020.000000 38
133.047100 10514.000000 79
133.098900 1696.000000 13
135.114500 3474.000000 26
137.130200 3100.000000 23
145.048100 27994.000000 210
146.051400 1852.000000 14
147.115800 1630.000000 12
149.131300 3057.000000 23
159.116400 2341.000000 18
161.132100 2206.000000 17
163.059800 29451.000000 221
163.147600 3412.000000 26
164.063200 2007.000000 15
173.132600 1566.000000 12
175.148200 2876.000000 22
177.091200 1490.000000 11
177.163800 2145.000000 16
187.148800 4084.000000 31
189.164300 3785.000000 28
191.107400 2043.000000 15
191.180000 7011.000000 53
193.195600 1564.000000 12
201.164400 3866.000000 29
203.180300 6144.000000 46
205.196100 1441.000000 11
215.180200 1332.000000 10
217.071500 1518.000000 11
217.195900 2306.000000 17
219.139300 2028.000000 15
221.154700 1872.000000 14
223.061400 2955.000000 22
231.139400 2945.000000 22
233.154800 2871.000000 22
235.170700 1430.000000 11
241.071600 3966.000000 30
245.154700 4196.000000 31
247.170500 13285.000000 100
248.174400 2304.000000 17
259.082300 8532.000000 64
277.092700 2528.000000 19
289.092400 1882.000000 14
295.103100 8549.000000 64
299.201200 1656.000000 12
301.216500 2415.000000 18
313.216700 3467.000000 26
315.232300 10745.000000 81
316.235800 2723.000000 20
325.113400 11337.000000 85
326.116800 1550.000000 12
331.228000 1353.000000 10
341.248600 1523.000000 11
351.268200 1973.000000 15
355.263100 2649.000000 20
367.263000 1403.000000 11
369.278700 16614.000000 125
370.281900 4252.000000 32
371.292100 1944.000000 15
373.273500 9683.000000 73
374.276900 2530.000000 19
377.320000 4298.000000 32
378.323300 1341.000000 10
381.278200 3333.000000 25
387.288800 5820.000000 44
388.292300 1682.000000 13
391.283800 18184.000000 136
391.335300 1981.000000 15
392.287300 4973.000000 37
395.299400 1338.000000 10
395.330400 5742.000000 43
396.333800 1528.000000 11
399.288400 1467.000000 11
409.345500 5895.000000 44
410.348800 1876.000000 14
419.330100 5104.000000 38
420.333500 1528.000000 11
437.340700 90870.000000 681
438.343900 28122.000000 211
439.347100 4190.000000 31
455.351100 133232.000000 999
455.431800 1534.000000 12
456.354400 40581.000000 304
457.357200 6846.000000 51
485.325000 1539.000000 12
533.360700 1827.000000 14
551.371000 1579.000000 12
553.335700 2247.000000 17
617.404200 14425.000000 108
618.407700 5672.000000 43
619.410000 1378.000000 10
779.462200 5654.000000 42
780.465700 2666.000000 20
911.510500 1530.000000 11
//
