MassBank Record: AC000399

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NX2 toxin; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M-H2O+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 324.1572800000000142972567118704319000244140625
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$LINK: CHEMSPIDER 71044101
CH$LINK: COMPTOX DTXSID40894046
CH$LINK: INCHIKEY NKCFJIIVGLENIK-NOCMYWHHSA-N
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5
AC$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$CHROMATOGRAPHY: NAPS_RTI 722
AC$CHROMATOGRAPHY: RETENTION_TIME 2.75
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0092-1930000000-ae1c37982acf7aa8f97c
PK$ANNOTATION: 91.0549 C7H7+ 7.29
  155.0855 C12H11+ -0.26
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
//