ACCESSION: MSBNK-AAFC-AC000393
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 20; 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 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$FOCUSED_ION: BASE_PEAK 325.1651
MS$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$SPLASH: splash10-056s-0974000000-a930e9e7560a4d7bfc23
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  93.0706 C7H9+ 7.65
  97.0655 C6H9O1+ 7.23
  99.0448 C5H7O2+ 7.51
  105.0705 C8H9+ 5.82
  107.0861 C8H11+ 5.23
  109.0654 C7H9O1+ 5.52
  119.0858 C9H11+ 2.18
  121.0652 C8H9O1+ 3.32
  123.081 C8H11O1+ 4.47
  125.0601 C7H9O2+ 3.13
  127.0759 C7H11O2+ 4.25
  133.0651 C9H9O1+ 2.27
  137.0601 C8H9O2+ 2.86
  139.0756 C8H11O2+ 1.73
  143.0858 C11H11+ 1.82
  145.1016 C11H13+ 2.81
  147.0807 C10H11O1+ 1.7
  157.1015 C12H13+ 1.96
  159.0809 C11H11O1+ 2.83
  159.117 C12H15+ 0.98
  161.0963 C11H13O1+ 1.23
  169.1014 C13H13+ 1.23
  171.0809 C12H11O1+ 2.63
  171.1172 C13H15+ 2.08
  173.0966 C12H13O1+ 2.88
  173.1329 C13H17+ 2.33
  181.1014 C14H13+ 1.15
  183.1172 C14H15+ 1.94
  187.112 C13H15O1+ 1.31
  189.1277 C13H17O1+ 1.55
  191.1071 C12H15O2+ 2.28
  193.1016 C15H13+ 2.11
  199.1121 C14H15O1+ 1.74
  201.1278 C14H17O1+ 1.96
  209.1177 C12H17O3+ 2.27
  211.1121 C15H15O1+ 1.64
  215.1069 C14H15O2+ 1.1
  217.1228 C14H17O2+ 2.23
  219.1388 C14H19O2+ 3.8
  229.1227 C15H17O2+ 1.68
  235.1333 C14H19O3+ 1.79
  247.1333 C15H19O3+ 1.71
  259.1335 C16H19O3+ 2.4
  265.144 C15H21O4+ 2.11
  277.1438 C16H21O4+ 1.3
  283.1545 C15H23O5+ 1.76
  289.1438 C17H21O4+ 1.25
  307.1545 C17H23O5+ 1.62
  325.1651 C17H25O6+ 1.65
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  81.0708 6450697.5 54
  93.0699 14983876.0 128
  97.0648 3765480.75 31
  99.0441 4271626.5 35
  105.0699 19165088.0 164
  107.0855 4457980.0 37
  109.0648 15321363.0 130
  119.0855 4099507.0 34
  121.0648 31250180.0 268
  123.0804 10807282.0 92
  125.0597 17557182.0 150
  127.0754 3854035.5 32
  133.0648 24502444.0 209
  137.0597 4826917.0 40
  139.0754 26298922.0 225
  143.0855 12452661.0 106
  145.1012 5700839.5 48
  147.0804 7166536.0 60
  157.1012 18778830.0 160
  159.0804 5350664.0 45
  159.1168 6740785.0 57
  161.0961 6106058.0 51
  169.1012 11928259.0 101
  171.0804 5507663.0 46
  171.1168 27591458.0 236
  173.0961 7212451.0 61
  173.1325 6874512.5 58
  181.1012 5792201.0 48
  183.1168 33983768.0 291
  187.1118 13185775.0 112
  189.1274 5010594.5 42
  191.1067 13054493.0 111
  193.1012 4212696.0 35
  199.1118 51455044.0 442
  201.1274 24028840.0 205
  209.1172 12079873.0 103
  211.1118 30875718.0 264
  215.1067 5545217.5 46
  217.1223 29624876.0 254
  219.138 4549574.0 38
  229.1223 56604412.0 486
  235.1329 4366922.0 36
  247.1329 53392820.0 458
  259.1329 5017173.0 42
  265.1434 25247858.0 216
  277.1434 9852940.0 83
  283.154 51215376.0 440
  289.1434 22066226.0 189
  307.154 93387336.0 803
  325.1646 116133248.0 999
//