ACCESSION: MSBNK-AAFC-AC000400
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 79.0551
MS$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$SPLASH: splash10-0aea-2910000000-18023ba9ad36d9cb66e3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0499 C5H7O1+ 9.08
  91.0549 C7H7+ 7.29
  93.0706 C7H9+ 7.65
  95.0499 C6H7O1+ 7.93
  95.0862 C7H11+ 6.94
  97.0655 C6H9O1+ 7.23
  105.0705 C8H9+ 5.82
  107.0496 C7H7O1+ 4.24
  107.0862 C8H11+ 6.16
  109.0654 C7H9O1+ 5.52
  111.0447 C6H7O2+ 5.8
  113.0604 C6H9O2+ 6.12
  117.0703 C9H9+ 3.52
  119.0494 C8H7O1+ 2.13
  119.086 C9H11+ 3.86
  121.0652 C8H9O1+ 3.32
  123.0809 C8H11O1+ 3.66
  125.0601 C7H9O2+ 3.13
  127.0759 C7H11O2+ 4.25
  129.0702 C10H9+ 2.42
  131.0859 C10H11+ 2.75
  133.0652 C9H9O1+ 3.02
  133.1015 C10H13+ 2.31
  135.0443 C8H7O2+ 1.81
  135.0808 C9H11O1+ 2.59
  137.0601 C8H9O2+ 2.86
  139.0757 C8H11O2+ 2.44
  141.0701 C11H9+ 1.5
  142.078 C11H10+ 2.01
  143.0859 C11H11+ 2.52
  145.0651 C10H9O1+ 2.08
  145.1015 C11H13+ 2.12
  147.0807 C10H11O1+ 1.7
  149.0966 C10H13O1+ 3.34
  151.0755 C9H11O2+ 0.93
  155.0858 C12H11+ 1.68
  156.0938 C12H12+ 2.78
  157.0653 C11H9O1+ 3.2
  157.1015 C12H13+ 1.96
  158.0732 C11H10O1+ 3.64
  159.0808 C11H11O1+ 2.2
  159.1171 C12H15+ 1.61
  161.0964 C11H13O1+ 1.85
  163.1121 C11H15O1+ 2.12
  165.0914 C10H13O2+ 2.35
  166.0782 C13H10+ 2.93
  168.0936 C13H12+ 1.39
  169.1015 C13H13+ 1.82
  171.0808 C12H11O1+ 2.05
  171.1171 C13H15+ 1.5
  173.0965 C12H13O1+ 2.3
  173.1325 C13H17+ 0.02
  175.076 C11H11O2+ 3.66
  175.1121 C12H15O1+ 1.98
  179.1068 C11H15O2+ 0.76
  181.1015 C14H13+ 1.7
  183.1172 C14H15+ 1.94
  184.0887 C13H12O1+ 2.3
  185.0965 C13H13O1+ 2.15
  187.1121 C13H15O1+ 1.85
  189.0913 C12H13O2+ 1.52
  189.1273 C13H17O1+ -0.56
  193.1016 C15H13+ 2.11
  196.0888 C14H12O1+ 2.67
  199.1121 C14H15O1+ 1.74
  201.1278 C14H17O1+ 1.96
  203.1071 C13H15O2+ 2.15
  205.1226 C13H17O2+ 1.38
  211.1121 C15H15O1+ 1.64
  215.1071 C14H15O2+ 2.03
  217.1226 C14H17O2+ 1.31
  219.1384 C14H19O2+ 1.97
  221.1171 C13H17O3+ -0.57
  229.1227 C15H17O2+ 1.68
  247.1332 C15H19O3+ 1.3
  265.1438 C15H21O4+ 1.36
  307.1546 C17H23O5+ 1.95
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  67.0551 3199123.75 48
  69.0344 4069426.0 61
  79.0551 65094116.0 999
  81.0707 21096440.0 323
  83.0491 6170118.0 93
  91.0542 8612416.0 131
  93.0699 19906854.0 304
  95.0491 11008201.0 168
  95.0855 4474600.5 67
  97.0648 14856287.0 227
  105.0699 29026690.0 444
  107.0491 4584983.5 69
  107.0855 4577272.5 69
  109.0648 22139440.0 339
  111.0441 3592310.75 54
  113.0597 2435491.25 36
  117.0699 5563099.0 84
  119.0491 2450514.5 36
  119.0855 12186237.0 186
  121.0648 44572096.0 683
  123.0804 8052419.5 122
  125.0597 14391208.0 220
  127.0754 2485840.25 37
  129.0699 5751525.0 87
  131.0855 12954672.0 198
  133.0648 6624897.0 100
  133.1012 6920270.0 105
  135.0441 2164030.0 32
  135.0804 11267185.0 172
  137.0597 3666937.25 55
  139.0754 14004294.0 214
  141.0699 4344508.0 65
  142.0777 4974641.5 75
  143.0855 20344182.0 311
  145.0648 5599090.0 85
  145.1012 16179013.0 247
  147.0804 11023838.0 168
  149.0961 2210958.0 32
  151.0754 4075887.0 61
  155.0855 11749414.0 179
  156.0934 4799467.0 72
  157.0648 3875523.75 58
  157.1012 19555056.0 299
  158.0726 2633402.0 39
  159.0804 20527830.0 314
  159.1168 17010904.0 260
  161.0961 13636045.0 208
  163.1118 3176265.75 47
  165.091 3260938.5 49
  166.0777 4344693.0 65
  168.0934 9490104.0 144
  169.1012 12882034.0 196
  171.0804 6988259.0 106
  171.1168 25499596.0 390
  173.0961 18797572.0 287
  173.1325 6461658.0 98
  175.0754 2577969.75 38
  175.1118 5318249.5 80
  179.1067 2917599.5 43
  181.1012 7731133.0 117
  183.1168 20738170.0 317
  184.0883 5276455.5 80
  185.0961 5953535.5 90
  187.1118 18155436.0 277
  189.091 3088831.0 46
  189.1274 2481024.25 37
  193.1012 4550700.5 68
  196.0883 3430091.5 51
  199.1118 57419136.0 881
  201.1274 11830872.0 180
  203.1067 5142145.0 77
  205.1223 4469087.0 67
  211.1118 10554298.0 161
  215.1067 6562109.5 99
  217.1223 9685912.0 147
  219.138 4684807.0 70
  221.1172 2812557.75 42
  229.1223 14011176.0 214
  247.1329 10408370.0 158
  265.1434 11414878.0 174
  307.154 11695458.0 178
//