ACCESSION: MSBNK-AAFC-AC000397
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 10; 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 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$FOCUSED_ION: BASE_PEAK 307.1544
MS$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$SPLASH: splash10-0a4i-0598000000-f3e06b628b6860dd8e10
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  121.0653 C8H9O1+ 4.15
  139.0756 C8H11O2+ 1.73
  183.1172 C14H15+ 1.94
  199.1121 C14H15O1+ 1.74
  201.1278 C14H17O1+ 1.96
  211.1121 C15H15O1+ 1.64
  215.1071 C14H15O2+ 2.03
  217.1227 C14H17O2+ 1.77
  229.1227 C15H17O2+ 1.68
  233.1176 C14H17O3+ 1.6
  247.1333 C15H19O3+ 1.71
  259.1332 C16H19O3+ 1.24
  265.1439 C15H21O4+ 1.73
  277.1439 C16H21O4+ 1.66
  289.1437 C17H21O4+ 0.9
  307.1544 C17H23O5+ 1.3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  79.0551 15222944.0 61
  121.0648 16281807.0 66
  139.0754 55111176.0 226
  183.1168 14042414.0 57
  199.1118 66721248.0 274
  201.1274 16465114.0 67
  211.1118 11989822.0 48
  215.1067 7759947.5 31
  217.1223 35197172.0 144
  229.1223 38897748.0 159
  233.1172 10046543.0 40
  247.1329 45670028.0 187
  259.1329 7907267.0 31
  265.1434 14789268.0 60
  277.1434 43293444.0 177
  289.1434 19273774.0 78
  307.154 241951552.0 999
//