ACCESSION: MSBNK-AAFC-AC000919
RECORD_TITLE: Atranone B; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 195.1006
MS$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$SPLASH: splash10-05mk-1920000000-85971737f8ee5d4af89b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0547 C5H7+ 6.92
69.0339 C4H5O1+ 5.88
69.0703 C5H9+ 5.96
71.0495 C4H7O1+ 4.98
73.0652 C4H9O1+ 5.5
79.0546 C6H7+ 4.6
81.0702 C6H9+ 3.85
83.0495 C5H7O1+ 4.26
83.0858 C6H11+ 3.13
85.0651 C5H9O1+ 3.55
91.0542 C7H7+ -0.4
93.0699 C7H9+ 0.13
95.0492 C6H7O1+ 0.57
95.0856 C7H11+ 0.63
97.0284 C5H5O2+ -0.04
97.0648 C6H9O1+ 0.02
99.0439 C5H7O2+ -1.58
99.0804 C6H11O1+ -0.5
105.0699 C8H9+ 0.11
107.0492 C7H7O1+ 0.5
107.0854 C8H11+ -1.31
109.0646 C7H9O1+ -1.82
109.101 C8H13+ -1.76
111.0442 C6H7O2+ 1.3
111.0803 C7H11O1+ -1.35
113.0595 C6H9O2+ -1.84
113.0956 C7H13O1+ -4.44
115.0389 C5H7O3+ -0.57
117.0696 C9H9+ -2.46
119.0486 C8H7O1+ -4.59
119.0851 C9H11+ -3.69
121.0644 C8H9O1+ -3.29
121.1008 C9H13+ -3.24
123.0437 C7H7O2+ -2.89
123.0801 C8H11O1+ -2.84
123.1165 C9H15+ -2.79
125.0593 C7H9O2+ -3.26
125.0957 C8H13O1+ -3.21
127.0748 C7H11O2+ -4.41
129.0695 C10H9+ -3.01
131.085 C10H11+ -4.12
133.0644 C9H9O1+ -2.99
133.1006 C10H13+ -4.45
135.0437 C8H7O2+ -2.64
135.0798 C9H11O1+ -4.81
135.1163 C10H15+ -4.03
137.0591 C8H9O2+ -4.44
137.0954 C9H13O1+ -5.12
139.0385 C7H7O3+ -3.35
139.0747 C8H11O2+ -4.75
139.1111 C9H15O1+ -4.7
143.0849 C11H11+ -4.47
144.0928 C11H12+ -3.93
145.0642 C10H9O1+ -4.12
145.1005 C11H13+ -4.77
147.0797 C10H11O1+ -5.1
147.1161 C11H15+ -5.06
149.059 C9H9O2+ -4.75
149.0954 C10H13O1+ -4.71
149.1319 C11H17+ -4.0
151.0746 C9H11O2+ -5.03
151.111 C10H15O1+ -4.99
153.0539 C8H9O3+ -4.69
153.0902 C9H13O2+ -5.3
155.0696 C8H11O3+ -4.32
155.0843 C12H11+ -8.0
156.0929 C12H12+ -2.99
157.0853 C8H13O3+ -3.96
157.1005 C12H13+ -4.4
159.0796 C11H11O1+ -5.34
159.1161 C12H15+ -4.68
161.0588 C10H9O2+ -5.64
161.0953 C11H13O1+ -4.98
161.1316 C12H17+ -5.56
162.103 C11H14O1+ -5.72
163.0745 C10H11O2+ -5.27
163.1109 C11H15O1+ -5.24
164.1184 C11H16O1+ -7.19
165.0901 C10H13O2+ -5.52
165.1264 C11H17O1+ -6.09
167.0695 C9H11O3+ -4.61
167.1058 C10H15O2+ -5.17
169.0852 C9H13O3+ -4.27
169.1003 C13H13+ -5.27
169.1211 C10H17O2+ -7.19
170.1082 C13H14+ -4.81
171.0797 C12H11O1+ -4.38
171.1008 C9H15O3+ -4.52
171.1161 C13H15+ -4.35
172.1238 C13H16+ -5.05
173.0593 C11H9O2+ -2.36
173.0952 C12H13O1+ -5.21
173.1315 C13H17+ -5.75
174.1026 C12H14O1+ -7.63
175.0746 C11H11O2+ -4.34
175.1108 C12H15O1+ -5.45
175.1471 C13H19+ -5.98
177.0903 C11H13O2+ -4.02
177.1264 C12H17O1+ -5.68
178.1343 C12H18O1+ -5.23
179.0695 C10H11O3+ -4.3
179.1054 C11H15O2+ -7.06
179.1421 C12H19O1+ -5.35
181.0851 C10H13O3+ -4.54
181.1002 C14H13+ -5.48
183.1006 C10H15O3+ -5.32
183.1162 C14H15+ -3.52
185.0952 C13H13O1+ -4.87
185.1315 C14H17+ -5.38
186.1032 C13H14O1+ -3.91
187.0749 C12H11O2+ -2.46
187.1108 C13H15O1+ -5.1
187.147 C14H19+ -6.13
189.0902 C12H13O2+ -4.29
189.1263 C13H17O1+ -5.85
190.1343 C13H18O1+ -4.9
191.0694 C11H11O3+ -4.55
191.1055 C12H15O2+ -6.09
191.1416 C13H19O1+ -7.63
193.0862 C11H13O3+ 1.44
193.101 C15H13+ -0.99
193.1204 C12H17O2+ -9.92
193.1583 C13H21O1+ -2.12
195.1006 C11H15O3+ -4.99
195.116 C15H15+ -4.33
197.0956 C14H13O1+ -2.55
197.1163 C11H17O3+ -4.7
197.1322 C15H17+ -1.5
199.1109 C14H15O1+ -4.29
201.0899 C13H13O2+ -5.53
201.1266 C14H17O1+ -4.01
203.0692 C12H11O3+ -5.27
203.1058 C13H15O2+ -4.25
203.142 C14H19O1+ -5.21
205.0851 C12H13O3+ -4.01
205.1213 C13H17O2+ -4.95
207.1166 C16H15+ -1.18
207.1374 C13H19O2+ -2.74
207.1737 C14H23O1+ -3.2
209.095 C15H13O1+ -5.27
209.116 C12H17O3+ -5.86
209.1334 C16H17+ 4.32
211.1112 C15H15O1+ -2.62
211.1478 C16H19+ -1.65
213.0906 C14H13O2+ -1.93
213.1263 C15H17O1+ -5.19
215.1057 C14H15O2+ -4.48
215.1419 C15H19O1+ -5.38
216.1136 C14H16O2+ -4.12
217.0857 C13H13O3+ -1.02
217.1214 C14H17O2+ -4.22
219.1006 C13H15O3+ -4.45
219.1367 C14H19O2+ -5.79
219.1736 C15H23O1+ -3.48
221.132 C17H17+ -2.24
223.1106 C16H15O1+ -5.17
223.1315 C13H19O3+ -6.18
225.0908 C15H13O2+ -0.94
225.1263 C16H17O1+ -4.91
225.1628 C17H21+ -4.44
227.1058 C15H15O2+ -3.8
227.1411 C16H19O1+ -8.62
229.1214 C15H17O2+ -4.0
229.1582 C16H21O1+ -2.23
231.1004 C14H15O3+ -5.08
231.1365 C15H19O2+ -6.35
233.152 C15H21O2+ -6.95
235.1106 C17H15O1+ -4.91
235.1316 C14H19O3+ -5.44
235.1677 C15H23O2+ -6.68
237.126 C17H17O1+ -5.93
237.1476 C14H21O3+ -3.92
238.134 C17H18O1+ -5.17
239.1055 C16H15O2+ -4.87
239.1424 C17H19O1+ -2.75
241.1212 C16H17O2+ -4.63
241.1583 C17H21O1+ -1.7
243.137 C16H19O2+ -3.98
245.1156 C15H17O3+ -6.63
245.1525 C16H21O2+ -4.57
247.1687 C16H23O2+ -2.31
249.1264 C18H17O1+ -4.04
249.1629 C19H21+ -3.61
251.1409 C18H19O1+ -8.59
253.1212 C17H17O2+ -4.41
253.1572 C18H21O1+ -5.96
255.1365 C17H19O2+ -5.75
257.1523 C17H21O2+ -5.13
259.1317 C16H19O3+ -4.55
265.1573 C19H21O1+ -5.32
267.1367 C18H19O2+ -4.75
269.1525 C18H21O2+ -4.16
271.1688 C18H23O2+ -1.74
275.1407 C20H19O1+ -8.57
277.1221 C19H17O2+ -0.78
285.147 C18H21O3+ -5.37
285.1827 C19H25O2+ -7.8
291.1369 C20H19O2+ -3.67
291.1733 C21H23O1+ -3.65
309.1468 C20H21O3+ -5.6
309.1831 C21H25O2+ -5.9
319.168 C22H23O2+ -3.99
327.1942 C21H27O3+ -3.93
333.1824 C23H25O2+ -7.58
337.1781 C22H25O3+ -5.14
341.2103 C22H29O3+ -2.46
345.2037 C21H29O4+ -6.8
351.1932 C23H27O3+ -6.51
359.2191 C22H31O4+ -7.24
369.2047 C23H29O4+ -3.65
387.2149 C23H31O5+ -4.42
PK$NUM_PEAK: 227
PK$PEAK: m/z int. rel.int.
59.0498 136953.78125 80
67.0542 201509.078125 118
69.0335 190995.921875 112
69.0699 227818.25 133
71.0491 125299.3828125 73
73.0648 350137.375 206
79.0542 257693.703125 151
81.0699 437138.875 257
83.0491 262868.125 154
83.0855 118461.359375 69
85.0648 130177.109375 76
91.0542 219844.125 129
93.0699 588084.0625 347
95.0491 351010.625 206
95.0855 548197.375 323
97.0284 155830.9375 91
97.0648 243820.375 143
99.0441 116694.9140625 68
99.0804 151941.484375 88
105.0699 518761.84375 306
107.0491 148721.34375 87
107.0855 819830.5 484
109.0648 478073.4375 282
109.1012 401048.375 236
111.0441 77007.5078125 44
111.0804 312276.0 183
113.0597 112620.328125 65
113.0961 108022.5859375 62
115.039 120604.2109375 70
117.0699 143388.0625 83
119.0491 92150.2734375 53
119.0855 935882.0625 553
121.0648 633229.875 373
121.1012 480174.1875 283
123.0441 135371.390625 79
123.0804 355940.125 209
123.1168 82946.65625 48
125.0597 394485.46875 232
125.0961 298232.65625 175
127.0754 243062.984375 142
129.0699 61589.13671875 35
131.0855 314296.625 185
133.0648 202969.171875 119
133.1012 597190.9375 352
135.0441 122098.5859375 71
135.0804 638951.875 377
135.1168 219422.9375 128
137.0597 484936.6875 286
137.0961 290862.65625 171
139.039 62367.06640625 35
139.0754 303963.0625 178
139.1118 271269.71875 159
143.0855 350512.15625 206
144.0934 64180.1171875 36
145.0648 112141.734375 65
145.1012 1202669.25 711
147.0804 448167.34375 264
147.1168 461030.75 271
149.0597 636918.625 376
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151.1118 181458.3125 106
153.0546 479409.8125 282
153.091 366114.25 215
155.0703 601011.25 354
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156.0934 59427.84765625 34
157.0859 458915.96875 270
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351.1955 86227.125 50
359.2217 117880.0546875 68
369.206 143384.6875 83
387.2166 96519.2265625 56
//
