ACCESSION: MSBNK-AAFC-AC000188
RECORD_TITLE: Macrosporin; LC-ESI-ITFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Macrosporin
CH$NAME: 1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.06846
CH$SMILES: CC1=C(C=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O
CH$IUPAC: InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3
CH$LINK: INCHIKEY FKTPLNFTYJEAAB-UHFFFAOYSA-N
CH$LINK: CAS 22225-67-8
CH$LINK: PUBCHEM CID:159926
CH$LINK: CHEMSPIDER 140602
CH$LINK: KNAPSACK C00034046
CH$LINK: COMPTOX DTXSID50176769

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 45(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$CHROMATOGRAPHY: RETENTION_TIME 3.79
AC$CHROMATOGRAPHY: NAPS_RTI 1300
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 285.0745
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0752
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$SPLASH: splash10-000i-0190000000-8313e2852ac569336729
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0544 C7H7+ 1.8
  95.0492 C6H7O1+ 0.57
  125.0594 C7H9O2+ -2.46
  135.0438 C8H7O2+ -1.9
  151.0384 C8H7O3+ -3.75
  197.0589 C13H9O2+ -4.1
  211.0745 C14H11O2+ -4.07
  213.0536 C13H9O3+ -4.78
  225.0536 C14H9O3+ -4.52
  229.085 C14H13O3+ -4.02
  239.0694 C15H11O3+ -3.64
  242.0564 C14H10O4+ -3.94
  253.0485 C15H9O4+ -4.06
  257.0797 C15H13O4+ -4.4
  267.0641 C16H11O4+ -4.04
  270.0511 C15H10O5+ -4.31
  285.0745 C16H13O5+ -4.36
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0542 78333.6484375 31
  95.0491 128375.609375 52
  125.0597 99196.5625 40
  135.0441 168823.765625 69
  151.039 198278.28125 82
  197.0597 154089.359375 63
  211.0754 124232.890625 51
  213.0546 176543.953125 73
  225.0546 179760.859375 74
  229.0859 86706.4375 35
  239.0703 109848.2734375 45
  242.0574 199327.671875 82
  253.0495 383106.5 159
  257.0808 364323.34375 152
  267.0652 142433.0625 58
  270.0523 293465.65625 122
  285.0757 2380847.5 999
//