ACCESSION: MSBNK-AAFC-AC000392
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 10; R=17500; [M+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 10(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$FOCUSED_ION: BASE_PEAK 325.1649
MS$FOCUSED_ION: PRECURSOR_M/Z 325.164
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$SPLASH: splash10-004i-0469000000-1eb443a35b089d365d01
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  93.0706 C7H9+ 7.65
  105.0704 C8H9+ 4.87
  109.0654 C7H9O1+ 5.52
  121.0652 C8H9O1+ 3.32
  125.0601 C7H9O2+ 3.13
  133.0652 C9H9O1+ 3.02
  139.0756 C8H11O2+ 1.73
  157.1015 C12H13+ 1.96
  169.1014 C13H13+ 1.23
  171.1171 C13H15+ 1.5
  183.1172 C14H15+ 1.94
  187.1119 C13H15O1+ 0.78
  199.1121 C14H15O1+ 1.74
  201.1279 C14H17O1+ 2.46
  209.1176 C12H17O3+ 1.79
  211.1121 C15H15O1+ 1.64
  217.1229 C14H17O2+ 2.69
  229.1227 C15H17O2+ 1.68
  247.1333 C15H19O3+ 1.71
  265.1437 C15H21O4+ 0.98
  277.1439 C16H21O4+ 1.66
  283.1544 C15H23O5+ 1.41
  289.1438 C17H21O4+ 1.25
  307.1544 C17H23O5+ 1.3
  325.1649 C17H25O6+ 1.03
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  93.0699 8549899.0 35
  105.0699 9115164.0 37
  109.0648 8511521.0 34
  121.0648 18589388.0 77
  125.0597 11315920.0 46
  133.0648 14333955.0 59
  139.0754 13973941.0 58
  157.1012 8881029.0 36
  169.1012 8261936.5 33
  171.1168 15444336.0 64
  183.1168 20140266.0 84
  187.1118 8339220.0 34
  199.1118 35353392.0 148
  201.1274 15723876.0 65
  209.1172 9207313.0 37
  211.1118 22840624.0 95
  217.1223 17571690.0 73
  229.1223 46808160.0 196
  247.1329 43055556.0 180
  265.1434 17512034.0 73
  277.1434 11769792.0 48
  283.154 35119036.0 147
  289.1434 22273770.0 93
  307.154 94279672.0 397
  325.1646 236601952.0 999
//