ACCESSION: MSBNK-AAFC-AC000399
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 30; 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 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 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$SPLASH: splash10-0092-1930000000-ae1c37982acf7aa8f97c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0549 C7H7+ 7.29
  93.0706 C7H9+ 7.65
  95.0498 C6H7O1+ 6.88
  97.0655 C6H9O1+ 7.23
  105.0705 C8H9+ 5.82
  107.0498 C7H7O1+ 6.11
  107.0861 C8H11+ 5.23
  109.0654 C7H9O1+ 5.52
  111.0446 C6H7O2+ 4.9
  119.086 C9H11+ 3.86
  121.0653 C8H9O1+ 4.15
  123.0809 C8H11O1+ 3.66
  125.0601 C7H9O2+ 3.13
  131.0859 C10H11+ 2.75
  133.0652 C9H9O1+ 3.02
  133.1014 C10H13+ 1.56
  135.0808 C9H11O1+ 2.59
  137.0599 C8H9O2+ 1.4
  139.0756 C8H11O2+ 1.73
  143.0858 C11H11+ 1.82
  145.0649 C10H9O1+ 0.7
  145.1015 C11H13+ 2.12
  147.0808 C10H11O1+ 2.38
  151.0757 C9H11O2+ 2.25
  155.0855 C12H11+ -0.26
  157.1015 C12H13+ 1.96
  159.0808 C11H11O1+ 2.2
  159.1171 C12H15+ 1.61
  161.0964 C11H13O1+ 1.85
  168.0938 C13H12+ 2.58
  169.1014 C13H13+ 1.23
  171.0807 C12H11O1+ 1.46
  171.1171 C13H15+ 1.5
  173.0964 C12H13O1+ 1.72
  173.1328 C13H17+ 1.76
  175.1122 C12H15O1+ 2.55
  181.1013 C14H13+ 0.6
  183.1172 C14H15+ 1.94
  185.0963 C13H13O1+ 1.07
  187.1121 C13H15O1+ 1.85
  189.1276 C13H17O1+ 1.03
  193.1014 C15H13+ 1.08
  199.1121 C14H15O1+ 1.74
  201.1278 C14H17O1+ 1.96
  203.1069 C13H15O2+ 1.16
  205.1226 C13H17O2+ 1.38
  211.1121 C15H15O1+ 1.64
  215.1072 C14H15O2+ 2.49
  217.1228 C14H17O2+ 2.23
  219.1383 C14H19O2+ 1.52
  229.1227 C15H17O2+ 1.68
  233.118 C14H17O3+ 3.32
  235.1328 C14H19O3+ -0.33
  247.1333 C15H19O3+ 1.71
  265.1438 C15H21O4+ 1.36
  277.1442 C16H21O4+ 2.74
  289.1437 C17H21O4+ 0.9
  307.1544 C17H23O5+ 1.3
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  79.0551 45642564.0 600
  81.0707 14356022.0 188
  83.05 3504076.75 45
  91.0542 3424848.0 44
  93.0699 10873656.0 142
  95.0491 5628931.0 73
  97.0648 9123611.0 119
  105.0699 16261835.0 213
  107.0491 3125826.25 40
  107.0855 3376848.0 43
  109.0648 14097939.0 184
  111.0441 3028029.0 38
  119.0855 5842163.0 75
  121.0648 32374702.0 425
  123.0804 6503400.0 84
  125.0597 13345721.0 174
  131.0855 6162165.5 80
  133.0648 5467200.0 71
  133.1012 3059592.5 39
  135.0804 7614954.0 99
  137.0597 3090114.75 39
  139.0754 32977720.0 433
  143.0855 9970496.0 130
  145.0648 3027057.5 38
  145.1012 8363853.5 109
  147.0804 6553245.0 85
  151.0754 3574872.5 46
  155.0855 5579681.5 72
  157.1012 14882800.0 195
  159.0804 12948382.0 169
  159.1168 10748125.0 140
  161.0961 8259045.5 107
  168.0934 2906124.25 37
  169.1012 10171828.0 133
  171.0804 3513496.25 45
  171.1168 22047852.0 289
  173.0961 12149425.0 159
  173.1325 6330098.0 82
  175.1118 5136197.5 66
  181.1012 6484292.5 84
  183.1168 21202942.0 278
  185.0961 3922078.5 50
  187.1118 19742110.0 259
  189.1274 3197573.5 41
  193.1012 3406361.0 43
  199.1118 75875704.0 999
  201.1274 17840068.0 234
  203.1067 4822439.0 62
  205.1223 4570619.5 59
  211.1118 15272734.0 200
  215.1067 11509009.0 150
  217.1223 18478952.0 242
  219.138 5686195.0 73
  229.1223 26160000.0 343
  233.1172 3455844.25 44
  235.1329 3213238.75 41
  247.1329 23306044.0 306
  265.1434 19923360.0 261
  277.1434 3889484.0 50
  289.1434 4858444.5 63
  307.154 48215092.0 634
//