ACCESSION: MSBNK-AAFC-AC000394
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 199.1121
MS$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$SPLASH: splash10-0592-1930000000-6374cfb06c49d5b225be
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.055 C6H7+ 9.66
  83.0499 C5H7O1+ 9.08
  85.0656 C5H9O1+ 9.43
  91.055 C7H7+ 8.39
  93.0706 C7H9+ 7.65
  95.0498 C6H7O1+ 6.88
  95.0862 C7H11+ 6.94
  97.0655 C6H9O1+ 7.23
  99.0447 C5H7O2+ 6.5
  105.0705 C8H9+ 5.82
  107.0497 C7H7O1+ 5.18
  107.0861 C8H11+ 5.23
  109.0654 C7H9O1+ 5.52
  111.0445 C6H7O2+ 4.0
  113.0602 C6H9O2+ 4.35
  117.0703 C9H9+ 3.52
  119.0497 C8H7O1+ 4.65
  119.086 C9H11+ 3.86
  121.0653 C8H9O1+ 4.15
  121.1017 C9H13+ 4.19
  123.0809 C8H11O1+ 3.66
  125.0601 C7H9O2+ 3.13
  127.076 C7H11O2+ 5.04
  129.0703 C10H9+ 3.19
  131.0859 C10H11+ 2.75
  133.0652 C9H9O1+ 3.02
  133.1015 C10H13+ 2.31
  135.0444 C8H7O2+ 2.55
  135.0807 C9H11O1+ 1.85
  137.06 C8H9O2+ 2.13
  139.0756 C8H11O2+ 1.73
  141.0703 C11H9+ 2.92
  142.0782 C11H10+ 3.42
  143.0858 C11H11+ 1.82
  145.0646 C10H9O1+ -1.36
  145.1015 C11H13+ 2.12
  147.0806 C10H11O1+ 1.02
  149.0602 C9H9O2+ 3.3
  149.0968 C10H13O1+ 4.68
  151.0757 C9H11O2+ 2.25
  155.0859 C12H11+ 2.32
  156.0937 C12H12+ 2.14
  157.1015 C12H13+ 1.96
  159.0808 C11H11O1+ 2.2
  159.1171 C12H15+ 1.61
  161.0965 C11H13O1+ 2.47
  163.0762 C10H11O2+ 5.15
  163.1122 C11H15O1+ 2.73
  168.0934 C13H12+ 0.2
  169.1014 C13H13+ 1.23
  171.0809 C12H11O1+ 2.63
  171.1171 C13H15+ 1.5
  173.0964 C12H13O1+ 1.72
  173.1329 C13H17+ 2.33
  175.1117 C12H15O1+ -0.31
  181.1014 C14H13+ 1.15
  183.1171 C14H15+ 1.4
  185.0964 C13H13O1+ 1.61
  187.1121 C13H15O1+ 1.85
  189.0913 C12H13O2+ 1.52
  189.1277 C13H17O1+ 1.55
  191.107 C12H15O2+ 1.76
  193.1017 C15H13+ 2.63
  196.0887 C14H12O1+ 2.16
  199.1121 C14H15O1+ 1.74
  201.1278 C14H17O1+ 1.96
  203.1063 C13H15O2+ -1.79
  205.1227 C13H17O2+ 1.87
  209.1176 C12H17O3+ 1.79
  211.1121 C15H15O1+ 1.64
  215.1069 C14H15O2+ 1.1
  217.1227 C14H17O2+ 1.77
  219.1384 C14H19O2+ 1.97
  229.1227 C15H17O2+ 1.68
  235.133 C14H19O3+ 0.52
  247.1333 C15H19O3+ 1.71
  259.1328 C16H19O3+ -0.3
  265.1441 C15H21O4+ 2.49
  277.1443 C16H21O4+ 3.1
  283.1544 C15H23O5+ 1.41
  289.1436 C17H21O4+ 0.55
  307.1544 C17H23O5+ 1.3
  325.1653 C17H25O6+ 2.26
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  69.0345 2215521.5 49
  71.05 1435640.5 31
  79.0542 4250066.5 96
  81.0707 10412218.0 238
  83.0491 2705280.5 61
  85.0648 2499997.0 56
  91.0542 2721370.25 61
  93.0699 18756082.0 430
  95.0491 4813778.5 109
  95.0855 2221295.0 50
  97.0648 5511912.5 125
  99.0441 4595014.5 104
  105.0699 27507420.0 631
  107.0491 3650970.25 82
  107.0855 4679001.5 106
  109.0648 19568022.0 448
  111.0441 2318615.5 52
  113.0597 1727790.75 38
  117.0699 2020807.375 45
  119.0491 3959055.5 89
  119.0855 6799338.5 155
  121.0648 32431122.0 744
  121.1012 1420754.25 31
  123.0804 10040002.0 229
  125.0597 14618577.0 334
  127.0754 2355619.5 53
  129.0699 2661796.0 60
  131.0855 8333068.0 190
  133.0648 17496702.0 401
  133.1012 4098212.75 93
  135.0441 1588175.0 35
  135.0804 2712126.5 61
  137.0597 3978479.0 90
  139.0754 30925484.0 709
  141.0699 1739265.375 38
  142.0777 1757062.125 39
  143.0855 17230022.0 395
  145.0648 2531863.0 57
  145.1012 11486219.0 262
  147.0804 8742569.0 199
  149.0597 2155972.75 48
  149.0961 2168858.5 48
  151.0754 3377433.75 76
  155.0855 6324123.0 144
  156.0934 1816805.25 40
  157.1012 22224278.0 509
  159.0804 8540223.0 195
  159.1168 10531927.0 241
  161.0961 7964401.5 182
  163.0754 1841861.0 41
  163.1118 3860133.0 87
  168.0934 5147469.5 117
  169.1012 12706127.0 291
  171.0804 6491244.5 148
  171.1168 26937902.0 618
  173.0961 10460632.0 239
  173.1325 7224609.5 165
  175.1118 3118547.25 70
  181.1012 9280977.0 212
  183.1168 30891264.0 708
  185.0961 3758591.5 85
  187.1118 14460373.0 331
  189.091 1903011.25 42
  189.1274 5848331.5 133
  191.1067 15632953.0 358
  193.1012 5414748.0 123
  196.0883 2809188.0 63
  199.1118 43509760.0 999
  201.1274 16663761.0 381
  203.1067 2234092.75 50
  205.1223 2939941.25 66
  209.1172 4922213.5 112
  211.1118 18265714.0 418
  215.1067 4408058.5 100
  217.1223 27207058.0 624
  219.138 2951035.25 66
  229.1223 24014294.0 550
  235.1329 3802618.25 86
  247.1329 23147312.0 531
  259.1329 2181811.5 49
  265.1434 18303638.0 419
  277.1434 1867923.375 41
  283.154 17682132.0 405
  289.1434 4890411.5 111
  307.154 20602748.0 472
  325.1646 6546402.0 149
//