ACCESSION: MSBNK-Fiocruz-FIO00864
RECORD_TITLE: Cytochalasin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CBA59_Cytochalasin-D_pos_30eV.txt
CH$NAME: Cytochalasin
CH$COMPOUND_CLASS: Natural Product; Alkaloids
CH$FORMULA: C30H37NO6
CH$EXACT_MASS: 507.26209
CH$SMILES: C(N3)(=O)C(C1OC(C)=O)(C(C3Cc(c4)cccc4)2)C(C(O)C(C2C)=C)C=CCC(C)C(=O)C(C=C1)(C)O
CH$IUPAC: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14-/t17?,18-,22-,23?,24+,25?,26-,29+,30?/m0/s1
CH$LINK: INCHIKEY
SDZRWUKZFQQKKV-ASPDFWPSSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-001i-0253900000-a8408e862627ea45b27c
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
117.069300 1382.000000 14
120.080300 17071.000000 173
121.083400 1381.000000 14
131.085200 1431.000000 14
133.100800 1087.000000 11
135.116700 1135.000000 11
143.085300 1445.000000 15
145.100900 1913.000000 19
146.059900 6319.000000 64
149.095900 3968.000000 40
157.100500 1892.000000 19
161.095600 1662.000000 17
163.111800 1197.000000 12
169.100800 1665.000000 17
171.116600 1650.000000 17
172.075700 1107.000000 11
181.101000 1481.000000 15
183.117100 2022.000000 20
185.096500 1092.000000 11
187.111400 1094.000000 11
195.116800 1724.000000 17
197.095900 1380.000000 14
199.111700 1658.000000 17
207.117200 1147.000000 12
209.132200 4535.000000 46
211.148200 1527.000000 15
221.132300 2953.000000 30
223.148100 4276.000000 43
225.127400 1810.000000 18
227.142500 2331.000000 24
228.139600 1233.000000 12
235.148000 2123.000000 22
236.118400 1074.000000 11
237.163700 15380.000000 156
238.122500 7167.000000 73
239.142500 2016.000000 20
241.158100 996.000000 10
247.147700 6624.000000 67
248.152500 1788.000000 18
249.163300 2528.000000 26
251.142600 2599.000000 26
253.158300 1603.000000 16
254.154800 1894.000000 19
255.173900 5856.000000 59
256.132900 10877.000000 110
257.136100 1760.000000 18
263.142600 1960.000000 20
264.141500 1012.000000 10
265.158400 27074.000000 274
266.162000 6176.000000 63
267.173300 5066.000000 51
268.132900 5143.000000 52
269.138700 1509.000000 15
278.163000 1289.000000 13
280.169400 1581.000000 16
282.148700 2253.000000 23
283.169000 7681.000000 78
284.173000 1756.000000 18
290.154100 1223.000000 12
292.169600 1394.000000 14
293.153200 3228.000000 33
294.149300 2255.000000 23
308.163900 2466.000000 25
311.164700 1487.000000 15
318.185400 1276.000000 13
320.163700 1956.000000 20
321.170500 1944.000000 20
322.177800 998.000000 10
328.169200 4557.000000 46
329.174900 1921.000000 19
330.184400 1245.000000 13
341.225800 986.000000 10
346.179600 5851.000000 59
347.185900 4279.000000 43
348.192700 1605.000000 16
351.210400 1049.000000 11
356.200700 3742.000000 38
357.205700 997.000000 10
360.232400 1333.000000 14
366.221500 1333.000000 14
367.205600 1405.000000 14
369.220400 2974.000000 30
370.217400 3145.000000 32
372.195600 2493.000000 25
374.210800 13067.000000 132
375.214000 2781.000000 28
378.242500 5736.000000 58
379.245600 1663.000000 17
384.231800 15477.000000 157
385.235200 4823.000000 49
386.211900 1028.000000 10
388.226700 9061.000000 92
389.230100 2539.000000 26
394.215800 3426.000000 35
402.242300 49762.000000 504
403.245500 13919.000000 141
404.248100 2116.000000 21
412.226700 38017.000000 385
413.229800 10329.000000 105
414.232900 1772.000000 18
430.237200 98640.000000 999
431.240600 28629.000000 290
432.243200 5306.000000 54
448.247700 1764.000000 18
472.246700 1238.000000 13
//
