ACCESSION: MSBNK-AAFC-AC000396
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 55; 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 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$FOCUSED_ION: BASE_PEAK 105.0705
MS$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$SPLASH: splash10-0a4l-2900000000-f641329a7d93f60e62fb
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  85.0655 C5H9O1+ 8.25
  91.055 C7H7+ 8.39
  93.0706 C7H9+ 7.65
  95.0499 C6H7O1+ 7.93
  95.0863 C7H11+ 7.99
  97.0655 C6H9O1+ 7.23
  99.0448 C5H7O2+ 7.51
  103.0549 C8H7+ 6.44
  105.0705 C8H9+ 5.82
  107.0498 C7H7O1+ 6.11
  107.0862 C8H11+ 6.16
  109.0654 C7H9O1+ 5.52
  111.0445 C6H7O2+ 4.0
  115.0547 C9H7+ 4.03
  117.0704 C9H9+ 4.37
  119.0497 C8H7O1+ 4.65
  119.086 C9H11+ 3.86
  121.0653 C8H9O1+ 4.15
  121.1016 C9H13+ 3.37
  123.081 C8H11O1+ 4.47
  125.0601 C7H9O2+ 3.13
  128.0624 C10H8+ 2.64
  129.0702 C10H9+ 2.42
  130.078 C10H10+ 2.2
  131.0859 C10H11+ 2.75
  133.0652 C9H9O1+ 3.02
  133.1015 C10H13+ 2.31
  135.0808 C9H11O1+ 2.59
  139.0756 C8H11O2+ 1.73
  141.0701 C11H9+ 1.5
  142.0781 C11H10+ 2.72
  143.0858 C11H11+ 1.82
  144.0935 C11H12+ 0.93
  145.0652 C10H9O1+ 2.77
  145.1015 C11H13+ 2.12
  147.0808 C10H11O1+ 2.38
  149.0963 C10H13O1+ 1.33
  153.0702 C12H9+ 2.04
  154.078 C12H10+ 1.86
  155.0858 C12H11+ 1.68
  156.0937 C12H12+ 2.14
  157.1015 C12H13+ 1.96
  158.0733 C11H10O1+ 4.28
  159.0808 C11H11O1+ 2.2
  159.1171 C12H15+ 1.61
  161.0965 C11H13O1+ 2.47
  163.1117 C11H15O1+ -0.33
  165.0703 C13H9+ 2.5
  166.0779 C13H10+ 1.12
  167.086 C13H11+ 2.75
  168.0937 C13H12+ 1.99
  169.1014 C13H13+ 1.23
  171.081 C12H11O1+ 3.21
  171.1171 C13H15+ 1.5
  172.0887 C12H12O1+ 2.46
  173.0964 C12H13O1+ 1.72
  173.1325 C13H17+ 0.02
  175.1119 C12H15O1+ 0.83
  178.0781 C14H10+ 2.17
  181.0656 C13H9O1+ 4.43
  181.1014 C14H13+ 1.15
  183.1172 C14H15+ 1.94
  184.0889 C13H12O1+ 3.39
  185.0969 C13H13O1+ 4.31
  187.1121 C13H15O1+ 1.85
  193.1015 C15H13+ 1.6
  196.0889 C14H12O1+ 3.18
  199.1121 C14H15O1+ 1.74
  201.128 C14H17O1+ 2.95
  211.1119 C15H15O1+ 0.69
  217.1227 C14H17O2+ 1.77
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  67.0551 7920111.5 92
  69.0344 13422496.0 158
  69.0709 3227358.5 37
  71.0501 3466543.75 40
  79.0551 26644858.0 314
  81.0707 35247800.0 416
  83.05 8338097.0 97
  85.0648 5481298.5 63
  91.0542 33270790.0 393
  93.0699 52733080.0 624
  95.0491 24832448.0 293
  95.0855 9860265.0 115
  97.0648 17092590.0 201
  99.0441 3234599.0 37
  103.0542 3815566.5 44
  105.0699 84348720.0 999
  107.0491 9952392.0 116
  107.0855 9136820.0 107
  109.0648 40705728.0 481
  111.0441 3123409.75 36
  115.0542 4196681.5 48
  117.0699 15027505.0 177
  119.0491 10619455.0 124
  119.0855 24411626.0 288
  121.0648 60069136.0 711
  121.1012 3732112.5 43
  123.0804 6900567.0 80
  125.0597 12477370.0 146
  128.0621 15806170.0 186
  129.0699 18165490.0 214
  130.0777 4588473.5 53
  131.0855 35325144.0 417
  133.0648 13403238.0 157
  133.1012 15821830.0 186
  135.0804 6363916.5 74
  139.0754 13495917.0 159
  141.0699 12319189.0 145
  142.0777 25170500.0 297
  143.0855 53022100.0 627
  144.0934 4140792.25 48
  145.0648 8140781.5 95
  145.1012 28223996.0 333
  147.0804 11834466.0 139
  149.0961 3512035.0 40
  153.0699 8145143.0 95
  154.0777 9121286.0 107
  155.0855 21726968.0 256
  156.0934 20742944.0 244
  157.1012 30966012.0 366
  158.0726 5828993.0 68
  159.0804 16275283.0 191
  159.1168 13109795.0 154
  161.0961 10151339.0 119
  163.1118 3718922.25 43
  165.0699 5393633.5 62
  166.0777 11124262.0 130
  167.0855 3391968.75 39
  168.0934 19153090.0 226
  169.1012 12336449.0 145
  171.0804 6504080.0 76
  171.1168 19543536.0 230
  172.0883 3904824.75 45
  173.0961 15839520.0 186
  173.1325 3139238.0 36
  175.1118 4672218.5 54
  178.0777 3699672.5 42
  181.0648 2893293.25 33
  181.1012 12950327.0 152
  183.1168 11379313.0 133
  184.0883 6294821.5 73
  185.0961 3448773.5 39
  187.1118 11211181.0 131
  193.1012 4864483.0 56
  196.0883 5894260.5 68
  199.1118 16812056.0 198
  201.1274 3174794.5 36
  211.1118 4030345.25 46
  217.1223 5064529.5 59
//