ACCESSION: MSBNK-AAFC-AC000401
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 79.055
MS$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$SPLASH: splash10-0a6u-3900000000-a8b9ab5b368c507470c9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.055 C6H7+ 9.66
  83.0499 C5H7O1+ 9.08
  91.0549 C7H7+ 7.29
  93.0706 C7H9+ 7.65
  95.0498 C6H7O1+ 6.88
  95.0862 C7H11+ 6.94
  97.0655 C6H9O1+ 7.23
  105.0705 C8H9+ 5.82
  107.0498 C7H7O1+ 6.11
  107.0861 C8H11+ 5.23
  109.0653 C7H9O1+ 4.6
  115.0547 C9H7+ 4.03
  117.0704 C9H9+ 4.37
  119.0497 C8H7O1+ 4.65
  119.086 C9H11+ 3.86
  121.0652 C8H9O1+ 3.32
  123.0809 C8H11O1+ 3.66
  125.0601 C7H9O2+ 3.13
  128.0624 C10H8+ 2.64
  129.0703 C10H9+ 3.19
  130.0781 C10H10+ 2.97
  131.0858 C10H11+ 1.98
  133.0651 C9H9O1+ 2.27
  133.1014 C10H13+ 1.56
  135.0807 C9H11O1+ 1.85
  137.0599 C8H9O2+ 1.4
  139.0757 C8H11O2+ 2.44
  141.0701 C11H9+ 1.5
  142.078 C11H10+ 2.01
  143.0858 C11H11+ 1.82
  144.0936 C11H12+ 1.62
  145.0651 C10H9O1+ 2.08
  145.1014 C11H13+ 1.43
  147.0807 C10H11O1+ 1.7
  153.07 C12H9+ 0.73
  154.078 C12H10+ 1.86
  155.0857 C12H11+ 1.03
  156.0937 C12H12+ 2.14
  157.0655 C11H9O1+ 4.47
  157.1015 C12H13+ 1.96
  158.0729 C11H10O1+ 1.75
  159.0808 C11H11O1+ 2.2
  159.1171 C12H15+ 1.61
  161.0964 C11H13O1+ 1.85
  165.0702 C13H9+ 1.89
  166.078 C13H10+ 1.72
  168.0936 C13H12+ 1.39
  169.1014 C13H13+ 1.23
  171.0807 C12H11O1+ 1.46
  171.1171 C13H15+ 1.5
  172.0883 C12H12O1+ 0.14
  173.0965 C12H13O1+ 2.3
  173.1324 C13H17+ -0.55
  175.1122 C12H15O1+ 2.55
  178.0782 C14H10+ 2.73
  181.1014 C14H13+ 1.15
  183.1171 C14H15+ 1.4
  184.0887 C13H12O1+ 2.3
  185.0963 C13H13O1+ 1.07
  187.1121 C13H15O1+ 1.85
  196.0886 C14H12O1+ 1.65
  199.1121 C14H15O1+ 1.74
  201.1276 C14H17O1+ 0.96
  211.1125 C15H15O1+ 3.53
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  67.0552 7996529.0 84
  69.0344 6728755.0 71
  79.0542 93225728.0 999
  81.0707 29999124.0 320
  83.0491 7404483.0 78
  91.0542 24519364.0 262
  93.0699 27353536.0 292
  95.0491 23058694.0 246
  95.0855 8339285.5 88
  97.0648 21220404.0 226
  105.0455 3184654.0 33
  105.0699 49667172.0 531
  107.0491 6940731.0 73
  107.0855 7919671.5 83
  109.0648 22898698.0 244
  115.0542 4480631.0 47
  117.0699 12933271.0 137
  119.0491 3155902.75 32
  119.0855 18708052.0 199
  121.0648 45146420.0 483
  123.0804 5406151.0 56
  125.0597 9158096.0 97
  128.0621 8965669.0 95
  129.0699 13184759.0 140
  130.0777 3279426.75 34
  131.0855 20186606.0 215
  133.0648 6588336.5 69
  133.1012 9524994.0 101
  135.0804 12072814.0 128
  137.0597 3114177.25 32
  139.0754 5572727.0 58
  141.0699 9531530.0 101
  142.0777 16096834.0 171
  143.0855 31448934.0 336
  144.0934 3809441.25 39
  145.0648 10167137.0 108
  145.1012 16178009.0 172
  147.0804 9810577.0 104
  153.0699 7778802.0 82
  154.0777 5435299.5 57
  155.0855 16107514.0 171
  156.0934 13315809.0 141
  157.0648 4399745.5 46
  157.1012 15599418.0 166
  158.0726 8791138.0 93
  159.0804 24820106.0 265
  159.1168 13095647.0 139
  161.0961 12111562.0 128
  165.0699 5143263.0 54
  166.0777 10696080.0 113
  168.0934 13170384.0 140
  169.1012 9982028.0 106
  171.0804 7228915.5 76
  171.1168 12787390.0 136
  172.0883 3855053.0 40
  173.0961 14723876.0 156
  173.1325 3142936.0 32
  175.1118 3487524.5 36
  178.0777 3342582.0 34
  181.1012 4920657.5 51
  183.1168 7208792.0 76
  184.0883 10360540.0 110
  185.0961 3680515.5 38
  187.1118 8218500.0 87
  196.0883 5583427.0 58
  199.1118 22802842.0 243
  201.1274 3100970.5 32
  211.1118 3203389.75 33
//