ACCESSION: MSBNK-AAFC-AC000918
RECORD_TITLE: Atranone B; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard
CH$NAME: Atranone B
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C25H34O7
CH$EXACT_MASS: 446.23045
CH$SMILES: C/C1=C2[C@H]3[C@H]([C@@](C)(O)O[C@H]3/C(C)=C\C[C@H]4C(C(C)C)=C(OC)C(O[C@]4(C)CC1)=O)C(O/2)=O
CH$IUPAC: InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14+/t15-,17+,18-,20-,24+,25-/m0/s1
CH$LINK: INCHIKEY
BDGOANHBKYFDGC-KTGRICDKSA-N
CH$LINK: CAS
227597-62-8
CH$LINK: KNAPSACK
C00036776
CH$LINK: PUBCHEM
CID:137628342
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 4.05
AC$CHROMATOGRAPHY: NAPS_RTI 1647
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 195.1007
MS$FOCUSED_ION: PRECURSOR_M/Z 447.2372
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0002-0930000000-383247060e9df95b6e6a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
59.0497 C3H7O1+ 9.38
67.0548 C5H7+ 8.41
69.034 C4H5O1+ 7.33
69.0704 C5H9+ 7.41
73.0652 C4H9O1+ 5.5
79.0546 C6H7+ 4.6
81.0702 C6H9+ 3.85
83.0495 C5H7O1+ 4.26
83.0859 C6H11+ 4.33
85.0651 C5H9O1+ 3.55
91.0541 C7H7+ -1.49
93.07 C7H9+ 1.2
95.0492 C6H7O1+ 0.57
95.0856 C7H11+ 0.63
97.0288 C5H5O2+ 4.08
97.0647 C6H9O1+ -1.01
99.0442 C5H7O2+ 1.45
99.0806 C6H11O1+ 1.51
105.0697 C8H9+ -1.79
107.049 C7H7O1+ -1.36
107.0854 C8H11+ -1.31
109.0646 C7H9O1+ -1.82
109.101 C8H13+ -1.76
111.0803 C7H11O1+ -1.35
113.0594 C6H9O2+ -2.72
113.0962 C7H13O1+ 0.87
115.0388 C5H7O3+ -1.44
117.0701 C9H9+ 1.81
119.0852 C9H11+ -2.86
121.0645 C8H9O1+ -2.46
121.1007 C9H13+ -4.06
123.0435 C7H7O2+ -4.52
123.0801 C8H11O1+ -2.84
125.0593 C7H9O2+ -3.26
125.0957 C8H13O1+ -3.21
127.0748 C7H11O2+ -4.41
131.0849 C10H11+ -4.88
133.0641 C9H9O1+ -5.25
133.1006 C10H13+ -4.45
135.0441 C8H7O2+ 0.33
135.0799 C9H11O1+ -4.07
135.1162 C10H15+ -4.77
137.0591 C8H9O2+ -4.44
137.0952 C9H13O1+ -6.58
139.0747 C8H11O2+ -4.75
139.1111 C9H15O1+ -4.7
143.0851 C11H11+ -3.08
145.1005 C11H13+ -4.77
147.0798 C10H11O1+ -4.42
147.1161 C11H15+ -5.06
149.059 C9H9O2+ -4.75
149.0955 C10H13O1+ -4.04
149.1314 C11H17+ -7.35
151.0747 C9H11O2+ -4.37
151.1112 C10H15O1+ -3.67
153.0539 C8H9O3+ -4.69
153.0903 C9H13O2+ -4.65
155.0695 C8H11O3+ -4.97
155.1057 C9H15O2+ -6.22
157.0859 C8H13O3+ -0.14
157.101 C12H13+ -1.22
159.0801 C11H11O1+ -2.2
159.116 C12H15+ -5.3
161.0588 C10H9O2+ -5.64
161.0954 C11H13O1+ -4.36
161.1315 C12H17+ -6.18
163.0746 C10H11O2+ -4.66
163.1109 C11H15O1+ -5.24
165.0904 C10H13O2+ -3.71
165.1266 C11H17O1+ -4.88
167.0697 C9H11O3+ -3.41
167.1058 C10H15O2+ -5.17
169.0858 C9H13O3+ -0.72
169.101 C13H13+ -1.14
169.1216 C10H17O2+ -4.23
170.1089 C13H14+ -0.69
171.0796 C12H11O1+ -4.97
171.1014 C9H15O3+ -1.02
171.1167 C13H15+ -0.84
173.0587 C11H9O2+ -5.82
173.0952 C12H13O1+ -5.21
173.1318 C13H17+ -4.02
175.0745 C11H11O2+ -4.91
175.1111 C12H15O1+ -3.73
175.1474 C13H19+ -4.27
177.0905 C11H13O2+ -2.89
177.1265 C12H17O1+ -5.11
179.0695 C10H11O3+ -4.3
179.1052 C11H15O2+ -8.17
181.0851 C10H13O3+ -4.54
181.1207 C11H17O2+ -8.92
183.1014 C10H15O3+ -0.95
183.1167 C14H15+ -0.79
185.0951 C13H13O1+ -5.41
185.1315 C14H17+ -5.38
187.075 C12H11O2+ -1.92
187.1109 C13H15O1+ -4.56
187.1473 C14H19+ -4.53
189.0901 C12H13O2+ -4.82
189.1264 C13H17O1+ -5.32
190.134 C13H18O1+ -6.48
191.0694 C11H11O3+ -4.55
191.1059 C12H15O2+ -4.0
191.1413 C13H19O1+ -9.2
193.0856 C11H13O3+ -1.67
193.1215 C12H17O2+ -4.23
195.1007 C11H15O3+ -4.48
197.0967 C14H13O1+ 3.03
197.117 C11H17O3+ -1.15
197.1328 C15H17+ 1.54
199.1108 C14H15O1+ -4.79
199.1486 C15H19+ 2.27
201.09 C13H13O2+ -5.03
201.1268 C14H17O1+ -3.01
203.1056 C13H15O2+ -5.24
203.142 C14H19O1+ -5.21
205.0874 C12H13O3+ 7.21
205.1214 C13H17O2+ -4.47
207.0997 C12H15O3+ -9.05
207.1172 C16H15+ 1.72
207.1384 C13H19O2+ 2.09
207.1743 C14H23O1+ -0.3
209.0957 C15H13O1+ -1.92
209.1165 C12H17O3+ -3.47
209.1333 C16H17+ 3.84
211.1118 C15H15O1+ 0.22
213.0906 C14H13O2+ -1.93
213.1262 C15H17O1+ -5.66
215.1056 C14H15O2+ -4.95
215.1417 C15H19O1+ -6.31
216.1132 C14H16O2+ -5.97
217.0858 C13H13O3+ -0.56
217.1214 C14H17O2+ -4.22
217.1567 C15H21O1+ -9.26
219.1367 C14H19O2+ -5.79
223.1114 C16H15O1+ -1.59
223.1327 C13H19O3+ -0.8
223.1488 C17H19+ 2.92
225.1265 C16H17O1+ -4.02
227.1058 C15H15O2+ -3.8
227.1408 C16H19O1+ -9.94
229.1213 C15H17O2+ -4.43
231.1001 C14H15O3+ -6.38
231.1366 C15H19O2+ -5.92
233.1523 C15H21O2+ -5.66
235.1324 C14H19O3+ -2.03
235.1674 C15H23O2+ -7.96
239.1433 C17H19O1+ 1.01
239.1797 C18H23+ 1.04
241.1211 C16H17O2+ -5.04
243.1012 C15H15O3+ -1.54
243.1366 C16H19O2+ -5.63
245.1523 C16H21O2+ -5.38
247.1682 C16H23O2+ -4.34
249.1257 C18H17O1+ -6.85
251.1415 C18H19O1+ -6.2
253.1214 C17H17O2+ -3.62
253.1588 C18H21O1+ 0.36
255.137 C17H19O2+ -3.79
257.1531 C17H21O2+ -2.02
259.133 C16H19O3+ 0.47
267.138 C18H19O2+ 0.12
267.1733 C19H23O1+ -3.97
269.1534 C18H21O2+ -0.82
271.1335 C17H19O3+ 2.29
277.1218 C19H17O2+ -1.86
281.1897 C20H25O1+ -1.12
283.1692 C19H23O2+ -0.25
285.1489 C18H21O3+ 1.3
291.1738 C21H23O1+ -1.93
295.1324 C19H19O3+ -1.62
295.1689 C20H23O2+ -1.26
299.1646 C19H23O3+ 1.4
299.201 C20H27O2+ 1.42
309.1483 C20H21O3+ -0.74
309.185 C21H25O2+ 0.25
313.1801 C20H25O3+ 0.85
319.1671 C22H23O2+ -6.81
323.1977 C22H27O2+ -8.9
327.1954 C21H27O3+ -0.26
333.1822 C23H25O2+ -8.18
335.2006 C23H27O2+ 0.07
337.1781 C22H25O3+ -5.14
341.2094 C22H29O3+ -5.09
345.2031 C21H29O4+ -8.54
351.1951 C23H27O3+ -1.1
355.1886 C22H27O4+ -5.06
359.2203 C22H31O4+ -3.9
365.2122 C24H29O3+ 2.91
369.2052 C23H29O4+ -2.3
383.2217 C24H31O4+ -0.0
385.2337 C24H33O4+ -9.48
387.2154 C23H31O5+ -3.12
393.204 C25H29O4+ -5.21
401.2324 C24H33O5+ 0.34
411.2147 C25H31O5+ -4.64
429.2252 C25H33O6+ -4.59
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
59.0491 106838.21875 49
67.0542 129308.046875 60
69.0335 119007.1796875 55
69.0699 164783.59375 76
73.0648 257024.90625 120
79.0542 108960.7890625 50
81.0699 232054.453125 108
83.0491 215094.875 100
83.0855 103393.015625 47
85.0648 100110.171875 46
91.0542 88356.15625 40
93.0699 380170.28125 178
95.0491 190242.421875 88
95.0855 417675.65625 196
97.0284 84935.515625 39
97.0648 146772.765625 68
99.0441 104655.796875 48
99.0804 146669.515625 68
105.0699 265562.59375 124
107.0491 93177.2578125 43
107.0855 518664.15625 244
109.0648 289309.78125 135
109.1012 178735.0625 83
111.0804 199580.21875 93
113.0597 95561.0859375 44
113.0961 70545.7109375 32
115.039 118130.9296875 54
117.0699 67882.9296875 31
119.0855 522855.96875 246
121.0648 479906.9375 225
121.1012 376998.5625 177
123.0441 86325.7578125 39
123.0804 292823.84375 137
125.0597 291061.96875 136
125.0961 215552.3125 100
127.0754 194286.34375 90
131.0855 177436.1875 82
133.0648 96753.203125 44
133.1012 405106.96875 190
135.0441 75960.7890625 34
135.0804 519904.25 244
135.1168 172661.640625 80
137.0597 296525.90625 139
137.0961 238377.53125 111
139.0754 270886.34375 127
139.1118 174226.953125 81
143.0855 217635.15625 101
145.1012 727266.0625 342
147.0804 406377.84375 191
147.1168 298832.5625 140
149.0597 540157.4375 254
149.0961 319786.09375 150
149.1325 95393.671875 44
151.0754 235405.03125 110
151.1118 152163.109375 70
153.0546 398964.34375 187
153.091 236514.453125 110
155.0703 557078.0 262
155.1067 103310.109375 47
157.0859 468200.75 220
157.1012 349130.1875 163
159.0804 203083.578125 94
159.1168 516665.96875 243
161.0597 105228.703125 48
161.0961 433503.125 203
161.1325 232267.234375 108
163.0754 436951.90625 205
163.1118 279331.125 131
165.091 279289.4375 130
165.1274 108863.8046875 50
167.0703 440126.625 206
167.1067 1267900.5 598
169.0859 568371.75 267
169.1012 121668.203125 56
169.1223 89604.9765625 41
170.109 77625.8515625 35
171.0804 175074.796875 81
171.1016 93685.7109375 43
171.1168 257680.328125 120
173.0597 87513.03125 40
173.0961 493539.75 232
173.1325 208195.953125 97
175.0754 301917.0 141
175.1118 327521.0625 153
175.1481 169657.1875 79
177.091 213115.84375 99
177.1274 282848.21875 132
179.0703 678580.5 319
179.1067 202076.0 94
181.0859 976514.875 460
181.1223 130497.8828125 60
183.1016 247642.359375 116
183.1168 155765.0625 72
185.0961 268907.71875 126
185.1325 420323.375 197
187.0754 67879.46875 31
187.1118 464835.34375 218
187.1481 187056.78125 87
189.091 420132.53125 197
189.1274 271359.375 127
190.1352 95453.453125 44
191.0703 371688.125 174
191.1067 457248.28125 215
191.1431 94820.8515625 43
193.0859 106855.2890625 49
193.1223 237482.921875 111
195.1016 2116093.5 999
197.0961 95351.796875 44
197.1172 565538.625 266
197.1325 175584.96875 81
199.1118 274853.71875 128
199.1481 71961.4453125 33
201.091 247609.671875 116
201.1274 227776.96875 106
203.1067 283412.6875 132
203.1431 304216.65625 142
205.0859 116441.2109375 54
205.1223 1002985.9375 472
207.1016 154012.6875 71
207.1168 80514.40625 37
207.138 69458.4375 31
207.1744 69019.1796875 31
209.0961 85053.109375 39
209.1172 190821.375 89
209.1325 124144.2421875 57
211.1118 175423.375 81
213.091 144964.015625 67
213.1274 314365.875 147
215.1067 246202.484375 115
215.1431 221291.703125 103
216.1145 166966.703125 77
217.0859 106454.8125 49
217.1223 221862.015625 103
217.1587 121832.796875 56
219.0989 91589.78125 42
219.138 301682.03125 141
221.1137 117829.0546875 54
221.1499 135929.078125 63
223.1118 91297.6328125 42
223.1329 234324.234375 109
223.1481 73489.40625 33
225.1274 213782.96875 100
227.1067 286479.90625 134
227.1431 100171.0234375 46
229.1223 245754.109375 115
231.1016 97131.6953125 44
231.138 255892.9375 119
233.1536 109444.53125 50
235.1329 95286.9296875 44
235.1693 116345.0078125 53
237.1457 204953.28125 95
239.1431 117349.5625 54
239.1795 69335.5234375 31
241.1223 117500.390625 54
243.1016 67781.578125 31
243.138 154014.125 71
245.1536 381406.625 179
247.1693 157786.203125 73
249.1274 110813.9375 51
251.1431 117820.6640625 54
253.1223 147351.21875 68
253.1587 76792.578125 35
255.138 178609.828125 83
257.1536 95835.3828125 44
259.1329 81365.875 37
267.138 190271.09375 88
267.1744 139514.28125 64
269.1536 76471.3046875 35
271.1329 104272.546875 48
271.1658 83935.640625 38
277.1223 105828.5859375 49
281.19 106072.359375 49
283.1693 70841.2421875 32
285.1485 104552.5234375 48
291.1744 148875.765625 69
295.1329 106663.1796875 49
295.1693 115318.0078125 53
299.1642 71278.2109375 32
299.2006 97399.515625 45
309.1485 74801.0234375 34
309.1849 269970.0625 126
313.1798 69730.9765625 31
319.1693 105326.1875 48
323.2006 105099.0390625 48
327.1955 181137.84375 84
333.1849 133001.609375 61
335.2006 70601.078125 32
337.1798 174524.828125 81
341.2111 163063.78125 76
345.206 136732.046875 63
351.1955 164435.296875 76
355.1904 97915.609375 45
359.2217 199603.390625 93
365.2111 71925.1015625 32
369.206 331105.46875 155
383.2217 69886.0546875 32
385.2374 83243.5625 38
387.2166 321446.75 150
393.206 87734.5859375 40
401.2323 68471.265625 31
411.2166 130333.859375 60
429.2272 214643.109375 100
//
