ACCESSION: MSBNK-AAFC-AC000828
RECORD_TITLE: Austin; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 381.206
MS$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$SPLASH: splash10-053u-0019500000-a74f273412c00e8374a8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  173.1326 C13H17+ 0.6
  179.0703 C10H11O3+ 0.17
  183.0654 C9H11O4+ 1.2
  187.1481 C14H19+ -0.26
  205.1223 C13H17O2+ -0.08
  211.0963 C11H15O4+ -0.87
  211.1483 C16H19+ 0.72
  213.1639 C16H21+ 0.47
  217.1223 C14H17O2+ -0.07
  225.112 C12H17O4+ -0.6
  325.18 C21H25O3+ 0.51
  335.2005 C23H27O2+ -0.23
  337.216 C23H29O2+ -0.68
  347.2006 C24H27O2+ 0.07
  353.2114 C23H29O3+ 0.74
  363.1955 C24H27O3+ 0.04
  365.2112 C24H29O3+ 0.17
  381.206 C24H29O4+ -0.13
  391.1904 C25H27O4+ 0.01
  395.2218 C25H31O4+ 0.25
  409.2009 C25H29O5+ -0.14
  423.2171 C26H31O5+ 1.16
  427.2115 C25H31O6+ -0.05
  441.2272 C26H33O6+ 0.06
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  173.1325 421007.15625 45
  179.0703 471816.34375 50
  183.0652 308539.34375 32
  187.1481 519790.21875 55
  205.1223 315543.59375 33
  211.0965 541671.375 58
  211.1481 823719.875 89
  213.1638 765536.1875 82
  217.1223 697451.75 75
  225.1121 385144.40625 41
  325.1798 323953.15625 34
  335.2006 599186.625 64
  337.2162 832228.9375 90
  347.2006 517517.125 55
  353.2111 596383.125 64
  363.1955 2355495.25 257
  365.2111 1610028.75 175
  381.206 9125375.0 999
  391.1904 1071207.25 116
  395.2217 697072.5625 75
  409.201 5459976.0 597
  423.2166 396302.03125 42
  427.2115 333519.3125 35
  441.2272 5389160.0 589
//