MassBank Record: AC000829



 Austin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)