ACCESSION: MSBNK-AAFC-AC000830
RECORD_TITLE: Austin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Visagie, C. M.; Renaud, J. B.; Burgess, K. M. N.; Malloch, D. W.; Clark, D.; Ketch, L.; Urb, M.; Louis-Seize, G.; Assabgui, R.; Sumarah, M. W.; et al. Fifteen New Species of Penicillium. Persoonia - Molecular Phylogeny and Evolution of Fungi 2016, 36 (1), 247–80. DOI:10.3767/003158516x691627
COMMENT: CONFIDENCE Penicillium nucicola
CH$NAME: Austin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C27H32O9
CH$EXACT_MASS: 500.20462
CH$SMILES: C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O
CH$IUPAC: InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1
CH$LINK: INCHIKEY
DEMDOYQPCDXCEB-WLEVADLXSA-N
CH$LINK: CAS
61103-89-7
CH$LINK: PUBCHEM
CID:38353601
CH$LINK: CHEMSPIDER
52083136
CH$LINK: COMPTOX
DTXSID00893994
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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 3.5
AC$CHROMATOGRAPHY: NAPS_RTI 1139
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 211.148
MS$FOCUSED_ION: PRECURSOR_M/Z 501.2114
MS$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: splash10-0300-1962000000-1d0e07fa6958374d8b14
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
79.055 C6H7+ 9.66
83.0134 C4H3O2+ 7.81
83.0497 C5H7O1+ 6.67
85.029 C4H5O2+ 7.01
91.0548 C7H7+ 6.19
93.0705 C7H9+ 6.58
95.0496 C6H7O1+ 4.78
95.0861 C7H11+ 5.89
97.0653 C6H9O1+ 5.17
99.0445 C5H7O2+ 4.48
105.0703 C8H9+ 3.92
107.0859 C8H11+ 3.36
109.0652 C7H9O1+ 3.69
109.1012 C8H13+ 0.07
111.0808 C7H11O1+ 3.15
117.0699 C9H9+ 0.1
119.0858 C9H11+ 2.18
121.0649 C8H9O1+ 0.84
121.1014 C9H13+ 1.72
123.044 C7H7O2+ -0.46
123.0809 C8H11O1+ 3.66
125.0598 C7H9O2+ 0.74
125.0964 C8H13O1+ 2.38
131.0857 C10H11+ 1.22
133.065 C9H9O1+ 1.52
133.1013 C10H13+ 0.81
135.0443 C8H7O2+ 1.81
135.0803 C9H11O1+ -1.11
135.1169 C10H15+ 0.41
137.0598 C8H9O2+ 0.67
137.096 C9H13O1+ -0.74
139.0752 C8H11O2+ -1.15
143.0857 C11H11+ 1.12
145.1012 C11H13+ 0.06
147.0441 C9H7O2+ 0.3
147.0802 C10H11O1+ -1.7
147.1168 C11H15+ -0.3
149.0961 C10H13O1+ -0.01
151.039 C8H7O3+ 0.23
151.0752 C9H11O2+ -1.06
153.0545 C8H9O3+ -0.77
155.0704 C8H11O3+ 0.84
155.0853 C12H11+ -1.55
156.0939 C12H12+ 3.42
157.1013 C12H13+ 0.69
159.0804 C11H11O1+ -0.31
159.1168 C12H15+ -0.28
161.0597 C10H9O2+ -0.05
161.096 C11H13O1+ -0.63
161.1324 C12H17+ -0.6
163.0753 C10H11O2+ -0.37
163.1118 C11H15O1+ 0.28
165.091 C10H13O2+ -0.07
167.1063 C10H15O2+ -2.18
169.0501 C8H9O4+ 3.38
169.101 C13H13+ -1.14
170.1089 C13H14+ -0.69
171.0803 C12H11O1+ -0.88
171.1168 C13H15+ -0.26
172.1252 C13H16+ 3.08
173.0959 C12H13O1+ -1.17
173.1324 C13H17+ -0.55
175.0755 C11H11O2+ 0.8
175.1114 C12H15O1+ -2.02
175.1478 C13H19+ -1.99
177.091 C11H13O2+ -0.07
177.1263 C12H17O1+ -6.24
179.0702 C10H11O3+ -0.39
179.1066 C11H15O2+ -0.36
181.1007 C14H13+ -2.72
183.065 C9H11O4+ -0.98
183.1169 C14H15+ 0.31
185.0962 C13H13O1+ 0.53
185.1325 C14H17+ 0.02
187.075 C12H11O2+ -1.92
187.1117 C13H15O1+ -0.29
187.1479 C14H19+ -1.33
189.0908 C12H13O2+ -1.12
189.1273 C13H17O1+ -0.56
191.0706 C11H11O3+ 1.73
191.1066 C12H15O2+ -0.33
193.0857 C11H13O3+ -1.15
193.1014 C15H13+ 1.08
195.1012 C11H15O3+ -1.92
195.1171 C15H15+ 1.31
196.1244 C15H16+ -1.38
197.0961 C14H13O1+ -0.01
197.1324 C15H17+ -0.49
199.1115 C14H15O1+ -1.28
199.1478 C15H19+ -1.75
201.0909 C13H13O2+ -0.56
201.1275 C14H17O1+ 0.47
201.1636 C15H21+ -0.99
202.0991 C13H14O2+ 1.3
203.0702 C12H11O3+ -0.34
203.1066 C13H15O2+ -0.32
203.1432 C14H19O1+ 0.7
205.0864 C12H13O3+ 2.33
205.1222 C13H17O2+ -0.57
207.1171 C16H15+ 1.24
208.1245 C16H16+ -0.82
209.1325 C16H17+ 0.02
211.1124 C15H15O1+ 3.06
211.148 C16H19+ -0.7
212.1552 C16H20+ -3.65
213.1637 C16H21+ -0.47
215.1066 C14H15O2+ -0.3
215.1425 C15H19O1+ -2.59
217.1223 C14H17O2+ -0.07
221.0809 C12H13O4+ 0.31
221.1323 C17H17+ -0.89
223.148 C17H19+ -0.66
225.1278 C16H17O1+ 1.75
225.1635 C17H21+ -1.33
227.107 C15H15O2+ 1.48
227.1433 C16H19O1+ 1.07
229.1223 C15H17O2+ -0.07
229.1571 C16H21O1+ -7.03
231.1011 C14H15O3+ -2.05
231.1381 C15H19O2+ 0.57
235.1486 C18H19+ 1.92
237.128 C17H17O1+ 2.5
237.1631 C18H21+ -2.95
239.1073 C16H15O2+ 2.66
239.143 C17H19O1+ -0.24
239.1796 C18H23+ 0.62
241.1225 C16H17O2+ 0.76
241.1586 C17H21O1+ -0.46
243.138 C16H19O2+ 0.13
245.1154 C15H17O3+ -7.45
247.148 C19H19+ -0.6
249.1268 C18H17O1+ -2.43
249.1637 C19H21+ -0.4
251.1432 C18H19O1+ 0.57
251.1794 C19H23+ -0.21
253.1223 C17H17O2+ -0.06
253.1587 C18H21O1+ -0.04
253.1944 C19H25+ -2.78
255.137 C17H19O2+ -3.79
257.1175 C16H17O3+ 1.07
257.1534 C17H21O2+ -0.86
261.1635 C20H21+ -1.15
263.1421 C19H19O1+ -3.64
263.1797 C20H23+ 0.94
265.1222 C18H17O2+ -0.44
265.1583 C19H21O1+ -1.55
265.1943 C20H25+ -3.03
267.1382 C18H19O2+ 0.87
269.1168 C17H17O3+ -1.58
271.1303 C17H19O3+ -9.51
274.1707 C21H22+ -3.38
275.1425 C20H19O1+ -2.03
275.1784 C21H23+ -3.82
276.1506 C20H20O1+ -1.03
277.1583 C20H21O1+ -1.48
277.1954 C21H25+ 1.07
279.1395 C19H19O2+ 5.49
279.1744 C20H23O1+ 0.14
281.1536 C19H21O2+ -0.07
281.1903 C20H25O1+ 1.02
283.1331 C18H19O3+ 0.78
289.1585 C21H21O1+ -0.73
289.1946 C22H25+ -1.74
290.1667 C21H22O1+ 0.57
291.1738 C21H23O1+ -1.93
291.2097 C22H27+ -3.63
293.1167 C19H17O3+ -1.79
293.1525 C20H21O2+ -3.82
293.1891 C21H25O1+ -3.12
295.1322 C19H19O3+ -2.3
295.1689 C20H23O2+ -1.26
295.2042 C21H27O1+ -4.97
297.1844 C20H25O2+ -1.76
299.1786 C23H23+ -2.85
301.1942 C23H25+ -3.0
302.1673 C22H22O1+ 2.53
307.1332 C20H19O3+ 1.05
307.1689 C21H23O2+ -1.21
307.2052 C22H27O1+ -1.52
309.184 C21H25O2+ -2.99
309.2209 C22H29O1+ -1.35
311.2007 C21H27O2+ 0.4
314.1659 C23H22O1+ -2.02
317.154 C22H21O2+ 1.2
317.1897 C23H25O1+ -0.99
319.2048 C23H27O1+ -2.71
320.1773 C22H24O2+ 0.63
321.1479 C21H21O3+ -1.96
321.1848 C22H25O2+ -0.39
325.1796 C21H25O3+ -0.72
325.216 C22H29O2+ -0.7
327.1735 C24H23O1+ -2.63
330.1627 C23H22O2+ 3.8
335.1634 C22H23O3+ -2.33
335.2003 C23H27O2+ -0.82
337.2155 C23H29O2+ -2.16
339.1967 C22H27O3+ 3.58
345.1848 C24H25O2+ -0.36
347.1995 C24H27O2+ -3.1
348.1722 C23H24O3+ 0.55
353.2119 C23H29O3+ 2.16
358.1555 C24H22O3+ -2.39
363.195 C24H27O3+ -1.34
365.21 C24H29O3+ -3.12
373.18 C25H25O3+ 0.44
381.2056 C24H29O4+ -1.18
391.19 C25H27O4+ -1.01
409.2016 C25H29O5+ 1.57
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
67.0552 84637.578125 61
69.0342 73393.9375 52
69.0707 120189.0703125 87
79.0542 46975.1328125 33
81.0708 90373.8359375 65
83.0128 975240.875 715
83.0491 75117.828125 54
85.0284 117702.3203125 85
91.0542 84804.953125 61
93.0699 134706.8125 98
95.0491 116981.78125 85
95.0855 261168.890625 191
97.0648 64977.140625 46
99.0441 56264.39453125 40
105.0699 113371.671875 82
107.0855 431657.9375 316
109.0648 105374.2578125 76
109.1012 112289.0703125 81
111.0804 49178.078125 35
117.0699 55186.90625 39
119.0855 923120.875 677
121.0648 108039.640625 78
121.1012 410333.3125 300
123.0441 51201.63671875 36
123.0804 87582.1796875 63
125.0597 158210.15625 115
125.0961 58829.41796875 42
131.0855 404713.875 296
133.0648 68877.6640625 49
133.1012 351023.9375 257
135.0441 118670.6484375 86
135.0804 163525.125 119
135.1168 79212.21875 57
137.0597 105205.9140625 76
137.0961 101639.984375 73
139.0754 55149.87890625 39
143.0855 285827.0625 209
145.1012 621798.9375 456
147.0441 58035.9375 41
147.0804 147571.125 107
147.1168 85337.6875 61
149.0961 186424.171875 136
151.039 698385.9375 512
151.0754 155888.875 113
153.0546 461346.25 338
155.0703 65583.7265625 47
155.0855 115303.65625 83
156.0934 92641.3984375 67
157.1012 595522.4375 436
159.0804 102267.671875 74
159.1168 768110.5625 563
161.0597 95176.546875 68
161.0961 166968.796875 121
161.1325 271059.8125 198
163.0754 615698.0625 451
163.1118 51797.58203125 37
165.091 450433.4375 330
167.1067 49034.94140625 35
169.0495 147151.71875 107
169.1012 292804.5 214
170.109 124392.6328125 90
171.0804 70685.3984375 50
171.1168 889269.5625 652
172.1247 68512.1171875 49
173.0961 95505.3046875 69
173.1325 756644.8125 555
175.0754 330987.84375 242
175.1118 178350.484375 130
175.1481 54112.1953125 38
177.091 672326.25 493
177.1274 104828.421875 76
179.0703 956938.75 702
179.1067 49866.34765625 35
181.1012 88339.96875 63
183.0652 47230.21484375 33
183.1168 575082.9375 421
185.0961 136406.5 99
185.1325 580060.125 425
187.0754 70778.578125 51
187.1118 338867.75 248
187.1481 345391.59375 252
189.091 140905.203125 102
189.1274 231604.28125 169
191.0703 130418.375 94
191.1067 114231.2421875 82
193.0859 129226.5234375 94
193.1012 44691.59375 31
195.1016 85286.84375 61
195.1168 136838.65625 99
196.1247 239946.125 175
197.0961 54031.140625 38
197.1325 336845.8125 246
199.1118 235785.953125 172
199.1481 247387.984375 180
201.091 172856.71875 126
201.1274 166915.90625 121
201.1638 52213.03125 37
202.0988 81920.3046875 59
203.0703 64034.8125 46
203.1067 798530.0 586
203.1431 75608.109375 54
205.0859 105288.40625 76
205.1223 405458.0625 297
207.1168 147023.578125 107
208.1247 47757.1875 34
209.1325 310983.71875 227
211.0939 113601.15625 82
211.1118 119282.671875 86
211.1481 1360183.375 999
212.156 100298.59375 72
213.1304 114145.25 82
213.1638 670377.75 491
215.1067 172325.25 125
215.1431 62143.4453125 44
217.1223 1354680.0 994
221.0808 216048.15625 157
221.1325 558237.125 409
223.1142 94556.859375 68
223.1481 280292.96875 205
225.1274 173821.125 126
225.1638 53018.703125 37
227.1067 91000.3515625 65
227.1431 62974.04296875 45
229.1223 221310.953125 161
229.1587 83134.0546875 60
231.1016 135681.0 98
231.138 69208.015625 49
235.1481 144735.5 105
237.1274 178526.34375 130
237.1638 118051.3515625 85
239.1067 140073.828125 101
239.1431 404564.90625 296
239.1795 75960.921875 54
241.1223 153168.453125 111
241.1587 128777.484375 93
243.138 69129.7734375 49
245.1172 95761.078125 69
247.1481 74491.3671875 53
249.1274 115144.6640625 83
249.1638 65450.61328125 47
251.1431 57534.8515625 41
251.1795 166967.6875 121
253.1223 126028.7890625 91
253.1587 60701.40625 43
253.1951 112794.953125 81
255.138 153179.484375 111
257.1172 76616.0 55
257.1536 50590.0 36
261.1638 207343.4375 151
263.1431 97705.875 70
263.1795 144172.828125 104
265.1223 150593.625 109
265.1587 77110.484375 55
265.1951 50750.0703125 36
267.138 166155.390625 121
269.1172 79339.453125 57
271.1329 101683.6953125 73
274.1716 61746.23046875 44
275.1431 61868.67578125 44
275.1795 51105.1953125 36
276.1509 58769.296875 42
277.1587 73088.8984375 52
277.1951 53679.44921875 38
279.138 77350.078125 55
279.1744 578462.25 424
281.1536 93715.2109375 67
281.19 85116.8125 61
283.1329 111399.2109375 80
289.1587 199482.6875 145
289.1951 130801.1953125 95
290.1665 44655.59765625 31
291.1744 218241.875 159
291.2108 84174.4375 60
293.1172 46776.73828125 33
293.1536 126263.7890625 91
293.19 108652.5625 78
295.1329 103671.796875 75
295.1693 63736.62109375 45
295.2057 46109.171875 32
297.1849 61838.859375 44
299.1795 48668.6640625 34
301.1951 51752.08203125 37
302.1665 73953.6796875 53
307.1329 60359.08984375 43
307.1693 405820.5625 297
307.2057 207747.5 151
309.1849 142225.015625 103
309.2213 59997.1875 43
311.2006 110971.890625 80
314.1665 44425.4765625 31
317.1536 69791.515625 50
317.19 226331.203125 165
319.2057 118145.703125 85
320.1771 70525.3203125 50
321.1485 69611.0625 50
321.1849 134032.453125 97
325.1798 221484.0 161
325.2162 69498.921875 50
327.1744 47482.828125 33
330.1614 84006.4921875 60
335.1642 165887.484375 120
335.2006 694316.5625 509
337.2162 295305.375 216
339.1955 48658.640625 34
345.1849 352357.6875 258
347.2006 125750.34375 91
348.172 100950.7109375 73
353.2111 256592.546875 187
358.1564 46645.14453125 33
363.1955 797536.3125 585
365.2111 134509.875 97
373.1798 132011.484375 96
381.206 248237.359375 181
391.1904 302428.78125 221
409.201 111614.109375 81
//
