ACCESSION: MSBNK-AAFC-AC000831
RECORD_TITLE: Austin; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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 83.0134
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: splash10-053r-1920000000-93fddc515b3a7d58d861
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
79.0549 C6H7+ 8.4
81.0705 C6H9+ 7.55
83.0134 C4H3O2+ 7.81
83.0499 C5H7O1+ 9.08
85.0291 C4H5O2+ 8.19
91.0547 C7H7+ 5.1
93.0704 C7H9+ 5.5
95.0496 C6H7O1+ 4.78
95.0861 C7H11+ 5.89
97.0653 C6H9O1+ 5.17
105.0703 C8H9+ 3.92
107.0859 C8H11+ 3.36
109.0653 C7H9O1+ 4.6
109.1014 C8H13+ 1.91
117.0702 C9H9+ 2.67
119.0858 C9H11+ 2.18
121.0649 C8H9O1+ 0.84
121.1015 C9H13+ 2.54
123.0442 C7H7O2+ 1.17
123.0807 C8H11O1+ 2.03
125.06 C7H9O2+ 2.33
128.062 C10H8+ -0.48
129.07 C10H9+ 0.87
131.0856 C10H11+ 0.46
133.0651 C9H9O1+ 2.27
133.1013 C10H13+ 0.81
135.0441 C8H7O2+ 0.33
135.0805 C9H11O1+ 0.37
137.0597 C8H9O2+ -0.06
137.0961 C9H13O1+ -0.01
141.0698 C11H9+ -0.62
142.0778 C11H10+ 0.61
143.0856 C11H11+ 0.42
144.0935 C11H12+ 0.93
145.1012 C11H13+ 0.06
147.0805 C10H11O1+ 0.34
147.117 C11H15+ 1.06
149.0598 C9H9O2+ 0.62
149.0961 C10H13O1+ -0.01
151.039 C8H7O3+ 0.23
151.0753 C9H11O2+ -0.4
153.0549 C8H9O3+ 1.84
155.0854 C12H11+ -0.9
156.0933 C12H12+ -0.42
157.1012 C12H13+ 0.05
158.109 C12H14+ -0.11
159.0807 C11H11O1+ 1.57
159.1169 C12H15+ 0.35
161.0595 C10H9O2+ -1.29
161.0962 C11H13O1+ 0.61
161.1324 C12H17+ -0.6
163.0755 C10H11O2+ 0.86
165.0909 C10H13O2+ -0.68
167.0855 C13H11+ -0.24
168.0936 C13H12+ 1.39
169.0504 C8H9O4+ 5.16
169.1011 C13H13+ -0.54
170.1089 C13H14+ -0.69
171.1168 C13H15+ -0.26
173.0962 C12H13O1+ 0.57
173.1325 C13H17+ 0.02
175.0755 C11H11O2+ 0.8
175.1115 C12H15O1+ -1.45
177.0911 C11H13O2+ 0.5
177.1273 C12H17O1+ -0.6
179.0705 C10H11O3+ 1.28
179.0856 C14H11+ 0.34
181.1012 C14H13+ 0.04
182.109 C14H14+ -0.1
183.1169 C14H15+ 0.31
184.1246 C14H16+ -0.38
185.0961 C13H13O1+ -0.01
185.1325 C14H17+ 0.02
187.0758 C12H11O2+ 2.35
187.1118 C13H15O1+ 0.25
187.148 C14H19+ -0.79
189.0913 C12H13O2+ 1.52
189.1273 C13H17O1+ -0.56
191.0703 C11H11O3+ 0.16
193.1016 C15H13+ 2.11
194.1089 C15H14+ -0.61
195.1171 C15H15+ 1.31
196.1247 C15H16+ 0.15
197.0961 C14H13O1+ -0.01
197.1325 C15H17+ 0.02
199.1118 C14H15O1+ 0.23
199.148 C15H19+ -0.74
201.091 C13H13O2+ -0.06
202.0986 C13H14O2+ -1.18
203.1064 C13H15O2+ -1.3
206.1088 C16H14+ -1.06
207.1169 C16H15+ 0.27
208.1248 C16H16+ 0.62
209.0967 C15H13O1+ 2.86
209.1323 C16H17+ -0.94
211.1127 C15H15O1+ 4.48
211.148 C16H19+ -0.7
213.1281 C15H17O1+ 3.26
213.1639 C16H21+ 0.47
215.1062 C14H15O2+ -2.16
217.1217 C14H17O2+ -2.84
219.118 C17H15+ 5.28
220.125 C17H16+ 1.5
221.0796 C12H13O4+ -5.57
221.1323 C17H17+ -0.89
223.1125 C16H15O1+ 3.34
223.1476 C17H19+ -2.46
224.1188 C16H16O1+ -3.48
225.1269 C16H17O1+ -2.25
233.133 C18H17+ 2.16
235.1483 C18H19+ 0.65
237.1275 C17H17O1+ 0.4
237.1632 C18H21+ -2.53
239.1062 C16H15O2+ -1.94
239.1425 C17H19O1+ -2.33
241.1222 C16H17O2+ -0.48
245.1344 C19H17+ 7.77
246.1402 C19H18+ -0.5
247.1477 C19H19+ -1.81
249.1266 C18H17O1+ -3.24
251.1438 C18H19O1+ 2.95
251.1787 C19H23+ -2.99
253.1229 C17H17O2+ 2.31
259.1482 C20H19+ 0.2
261.1278 C19H17O1+ 1.51
261.1632 C20H21+ -2.3
263.1431 C19H19O1+ 0.16
264.1506 C19H20O1+ -1.08
265.1222 C18H17O2+ -0.44
275.1433 C20H19O1+ 0.88
279.1745 C20H23O1+ 0.49
287.1438 C21H19O1+ 2.58
289.1588 C21H21O1+ 0.31
291.175 C21H23O1+ 2.19
302.1673 C22H22O1+ 2.53
307.1699 C21H23O2+ 2.04
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
67.055 277702.78125 103
69.0343 144898.5625 53
69.0706 252429.640625 93
79.0542 284460.96875 105
81.0699 258124.765625 95
83.0128 2664038.75 999
83.0491 125199.8046875 45
85.0284 187776.453125 69
91.0542 407381.9375 151
93.0699 360955.71875 134
95.0491 369564.75 137
95.0855 351526.09375 130
97.0648 128118.859375 47
105.0699 622234.1875 232
107.0855 970873.3125 363
109.0648 209248.59375 77
109.1012 186489.640625 69
117.0699 242437.234375 90
119.0855 1639620.625 614
121.0648 198990.953125 73
121.1012 525835.6875 196
123.0441 138219.0625 50
123.0804 191799.625 70
125.0597 210922.25 78
128.0621 124003.8515625 45
129.0699 190401.609375 70
131.0855 849854.5625 318
133.0648 150264.234375 55
133.1012 632644.9375 236
135.0441 205152.421875 76
135.0804 324382.0625 120
137.0597 128394.4296875 47
137.0961 140349.09375 51
141.0699 112890.3359375 41
142.0777 313839.0625 116
143.0855 595666.0 222
144.0934 143029.078125 52
145.1012 861696.5625 322
147.0804 330577.21875 123
147.1168 125830.953125 46
149.0597 89335.640625 32
149.0961 220110.875 81
151.039 523197.0 195
151.0754 169949.71875 62
153.0546 307217.96875 114
155.0855 338924.125 126
156.0934 623322.375 232
157.1012 941451.6875 352
158.109 212296.296875 78
159.0804 193077.796875 71
159.1168 743505.0625 278
161.0597 132771.265625 48
161.0961 250619.6875 93
161.1325 382362.09375 142
163.0754 430399.1875 160
165.091 283317.125 105
167.0855 103379.3828125 37
168.0934 120909.8671875 44
169.0495 112919.6484375 41
169.1012 600592.25 224
170.109 482041.25 179
171.1168 1102257.875 412
173.0961 174982.1875 64
173.1325 462760.96875 172
175.0754 488476.1875 182
175.1118 260478.546875 96
177.091 405039.53125 151
177.1274 88269.9296875 32
179.0703 860527.9375 322
179.0855 107520.7578125 39
181.1012 383362.6875 142
182.109 168440.328125 62
183.1168 832275.0625 311
184.1247 89601.15625 32
185.0961 212455.859375 78
185.1325 383842.9375 143
187.0754 92221.65625 33
187.1118 317898.8125 118
187.1481 130333.734375 47
189.091 190941.5 70
189.1274 273602.78125 101
191.0703 118878.1640625 43
193.1012 222761.5625 82
194.109 169098.734375 62
195.1168 276288.3125 102
196.1247 664349.25 248
197.0961 160678.0 59
197.1325 472121.21875 176
199.1118 293195.5625 109
199.1481 139714.78125 51
201.091 166936.90625 61
202.0988 144752.0625 53
203.1067 431854.65625 161
206.109 243025.75 90
207.1168 306653.9375 114
208.1247 116404.0703125 42
209.0961 142924.8125 52
209.1325 433509.5625 161
211.1118 179948.5625 66
211.1481 529636.25 197
213.1274 106772.4453125 39
213.1638 169472.546875 62
215.1067 134114.125 49
217.1223 334091.59375 124
219.1168 88931.0078125 32
220.1247 101026.7421875 36
221.0808 94523.5859375 34
221.1325 563966.5 210
223.1118 176928.890625 65
223.1481 203069.984375 75
224.1196 115142.8984375 42
225.1274 178858.125 66
233.1325 115110.0859375 42
235.1481 147062.4375 54
237.1274 273677.09375 101
237.1638 131751.5 48
239.1067 92484.625 33
239.1431 260288.609375 96
241.1223 102192.75 37
245.1325 87597.90625 31
246.1403 133124.78125 48
247.1481 136260.625 50
249.1274 138798.078125 51
251.1431 92499.171875 33
251.1795 122942.28125 45
253.1223 86660.4609375 31
259.1481 109176.59375 39
261.1274 99684.703125 36
261.1638 171738.9375 63
263.1431 92302.4453125 33
264.1509 93641.7421875 34
265.1223 162193.921875 59
274.1382 87234.359375 31
275.1431 163756.65625 60
279.1744 323765.8125 120
287.1431 139417.15625 51
289.1587 143256.03125 52
291.1744 87329.7578125 31
302.1665 92576.03125 33
307.1693 196097.625 72
//
