ACCESSION: MSBNK-AAFC-AC000829
RECORD_TITLE: Austin; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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 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 363.1953
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: splash10-03di-0669000000-f638fcdca2836c08b5db
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
83.0133 C4H3O2+ 6.6
107.0859 C8H11+ 3.36
119.0858 C9H11+ 2.18
121.1015 C9H13+ 2.54
131.0855 C10H11+ -0.31
133.1015 C10H13+ 2.31
135.0808 C9H11O1+ 2.59
143.0857 C11H11+ 1.12
145.1013 C11H13+ 0.74
151.039 C8H7O3+ 0.23
153.0546 C8H9O3+ -0.12
157.1012 C12H13+ 0.05
159.1169 C12H15+ 0.35
161.0964 C11H13O1+ 1.85
161.1325 C12H17+ 0.02
163.0753 C10H11O2+ -0.37
165.0911 C10H13O2+ 0.53
169.0498 C8H9O4+ 1.61
171.1167 C13H15+ -0.84
173.1325 C13H17+ 0.02
175.0751 C11H11O2+ -1.49
177.091 C11H13O2+ -0.07
179.0702 C10H11O3+ -0.39
183.0656 C9H11O4+ 2.29
183.1169 C14H15+ 0.31
185.1327 C14H17+ 1.1
187.112 C13H15O1+ 1.31
187.1481 C14H19+ -0.26
189.091 C12H13O2+ -0.06
189.1274 C13H17O1+ -0.03
191.0707 C11H11O3+ 2.25
191.1068 C12H15O2+ 0.71
193.0862 C11H13O3+ 1.44
195.1014 C11H15O3+ -0.89
197.1326 C15H17+ 0.53
199.1119 C14H15O1+ 0.73
199.1482 C15H19+ 0.26
201.1279 C14H17O1+ 2.46
203.1066 C13H15O2+ -0.32
205.0863 C12H13O3+ 1.84
205.1224 C13H17O2+ 0.41
209.133 C16H17+ 2.41
211.096 C11H15O4+ -2.29
211.1481 C16H19+ -0.23
213.1275 C15H17O1+ 0.44
213.1637 C16H21+ -0.47
215.1067 C14H15O2+ 0.17
217.1223 C14H17O2+ -0.07
221.0807 C12H13O4+ -0.6
221.1325 C17H17+ 0.02
223.1478 C17H19+ -1.56
229.1228 C15H17O2+ 2.11
231.1018 C14H15O3+ 0.98
231.1377 C15H19O2+ -1.16
239.1432 C17H19O1+ 0.59
241.1582 C17H21O1+ -2.11
245.1171 C15H17O3+ -0.51
253.1949 C19H25+ -0.81
257.1178 C16H17O3+ 2.23
257.1533 C17H21O2+ -1.24
263.1791 C20H23+ -1.34
267.1389 C18H19O2+ 3.49
279.1743 C20H23O1+ -0.22
281.1537 C19H21O2+ 0.28
289.1587 C21H21O1+ -0.03
291.1743 C21H23O1+ -0.21
291.2102 C22H27+ -1.91
307.169 C21H23O2+ -0.89
307.2053 C22H27O1+ -1.19
309.1844 C21H25O2+ -1.69
309.2214 C22H29O1+ 0.27
317.1896 C23H25O1+ -1.31
319.2055 C23H27O1+ -0.52
321.1846 C22H25O2+ -1.01
325.1804 C21H25O3+ 1.74
325.2166 C22H29O2+ 1.14
335.1648 C22H23O3+ 1.84
335.2003 C23H27O2+ -0.82
337.216 C23H29O2+ -0.68
345.1845 C24H25O2+ -1.23
347.2007 C24H27O2+ 0.36
353.2111 C23H29O3+ -0.11
363.1953 C24H27O3+ -0.51
365.2109 C24H29O3+ -0.65
373.1798 C25H25O3+ -0.09
381.206 C24H29O4+ -0.13
391.1902 C25H27O4+ -0.5
395.2213 C25H31O4+ -1.01
409.2007 C25H29O5+ -0.63
441.2266 C26H33O6+ -1.3
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
83.0128 280344.21875 87
107.0855 160423.1875 49
119.0855 520202.125 162
121.1012 222753.703125 69
131.0855 120057.3515625 36
133.1012 190289.515625 58
135.0804 101871.515625 31
143.0855 122885.2734375 37
145.1012 300005.875 93
151.039 628128.8125 196
153.0546 338764.125 105
157.1012 268243.9375 83
159.1168 447050.90625 139
161.0961 112461.8828125 34
161.1325 156450.546875 48
163.0754 414474.59375 129
165.091 257932.3125 80
169.0495 172355.625 53
171.1168 440229.6875 137
173.1325 813032.625 254
175.0754 144286.140625 44
177.091 635043.1875 198
179.0703 1084128.25 340
183.0652 209525.15625 64
183.1168 382455.65625 119
185.1325 467131.84375 146
187.1118 243555.5 75
187.1481 531448.0 166
189.091 117149.7734375 35
189.1274 115192.03125 35
191.0703 128766.6875 39
191.1067 110092.2421875 33
193.0859 270898.6875 84
195.1016 274533.375 85
197.1325 179117.0 55
199.1118 151328.859375 46
199.1481 170896.75 52
201.1274 142153.421875 43
203.1067 795271.4375 249
205.0859 136487.515625 41
205.1223 735623.75 230
209.1325 206556.703125 64
211.0965 458933.25 143
211.1481 1484659.0 466
213.1274 128404.2109375 39
213.1638 1140457.625 357
215.1067 121300.1640625 37
217.1223 1907299.125 599
221.0808 178724.421875 55
221.1325 463426.6875 144
223.1481 248620.703125 77
229.1223 149085.3125 45
231.1016 148060.21875 45
231.138 200186.984375 62
239.1431 345619.875 107
241.1587 110330.171875 33
245.1172 164204.84375 50
253.1951 121098.1484375 37
257.1172 113945.765625 34
257.1536 128693.328125 39
263.1795 127309.40625 39
267.138 130386.578125 40
279.1744 336863.6875 105
281.1536 103463.6953125 31
289.1587 132802.34375 40
291.1744 238060.546875 73
291.2108 116524.6015625 35
307.1693 321597.09375 100
307.2057 198253.09375 61
309.1849 169909.78125 52
309.2213 116968.8671875 35
317.19 252524.8125 78
319.2057 273588.4375 85
321.1849 162178.71875 50
325.1798 771369.375 241
325.2162 128816.4921875 39
335.1642 136227.03125 41
335.2006 1407730.5 442
337.2162 970753.75 304
345.1849 545156.5 170
347.2006 366310.40625 114
353.2111 1015533.0 318
363.1955 3176807.5 999
365.2111 821913.375 257
373.1798 320764.28125 99
381.206 2662059.0 836
391.1904 1149321.625 360
395.2217 141248.09375 43
409.201 1259033.625 395
441.2272 157912.078125 48
//
