ACCESSION: MSBNK-AAFC-AC000398
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+
DATE: 2017.07.07
AUTHORS: Trinda Crippin, Derek Holzscherer, Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE extrolite of Fusarium graminearum, NX-chemotype

CH$NAME: NX2 toxin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₂₄O₆
CH$EXACT_MASS: 324.15728
CH$SMILES: CC1=C[C@@H]2[C@]([C@@]3(C)C[C@@H](OC(C)=O)[C@@H](O2)[C@@]34CO4)(CO)[C@H](O)C1
CH$IUPAC: InChI=1S/C17H24O6/c1-9-4-12(20)16(7-18)13(5-9)23-14-11(22-10(2)19)6-15(16,3)17(14)8-21-17/h5,11-14,18,20H,4,6-8H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+/m1/s1
CH$LINK: INCHIKEY NKCFJIIVGLENIK-NOCMYWHHSA-N
CH$LINK: COMPTOX DTXSID40894046
CH$LINK: CHEMSPIDER 71044101
CH$LINK: PUBCHEM CID:101882585

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5
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$CHROMATOGRAPHY: RETENTION_TIME 2.75
AC$CHROMATOGRAPHY: NAPS_RTI 722
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 307.1544
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1535
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0a6s-1986000000-5ffecd7f155efa4943a5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  105.0705 C8H9+ 5.82
  109.0654 C7H9O1+ 5.52
  121.0653 C8H9O1+ 4.15
  125.0601 C7H9O2+ 3.13
  139.0756 C8H11O2+ 1.73
  157.1016 C12H13+ 2.6
  159.0808 C11H11O1+ 2.2
  169.1014 C13H13+ 1.23
  171.1171 C13H15+ 1.5
  173.0964 C12H13O1+ 1.72
  183.1173 C14H15+ 2.49
  187.1121 C13H15O1+ 1.85
  199.1121 C14H15O1+ 1.74
  201.1277 C14H17O1+ 1.46
  211.1122 C15H15O1+ 2.11
  215.1072 C14H15O2+ 2.49
  217.1227 C14H17O2+ 1.77
  229.1228 C15H17O2+ 2.11
  233.1177 C14H17O3+ 2.03
  247.1333 C15H19O3+ 1.71
  259.1332 C16H19O3+ 1.24
  265.1439 C15H21O4+ 1.73
  277.1439 C16H21O4+ 1.66
  289.1439 C17H21O4+ 1.59
  307.1544 C17H23O5+ 1.3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  79.0551 19843088.0 141
  81.0707 7160910.0 50
  105.0699 6718017.0 47
  109.0648 5945132.0 41
  121.0648 18656744.0 132
  125.0597 6448769.0 45
  139.0754 46033752.0 328
  157.1012 6375009.5 44
  159.0804 5262725.0 36
  169.1012 5598676.5 39
  171.1168 9456575.0 66
  173.0961 5946668.5 41
  183.1168 14073693.0 99
  187.1118 8429705.0 59
  199.1118 65431280.0 467
  201.1274 14512054.0 102
  211.1118 12480093.0 88
  215.1067 8360988.5 58
  217.1223 27756832.0 197
  229.1223 33735480.0 240
  233.1172 8511935.0 59
  247.1329 36763760.0 262
  259.1329 5515366.0 38
  265.1434 18401730.0 130
  277.1434 23719696.0 168
  289.1434 12966359.0 91
  307.154 139684832.0 999
//