MassBank Record: AC000123

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Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

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

ACCESSION: AC000123
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Diacetoxyscirpenol
CH$NAME: Anguidine, Anguidin
CH$NAME: (3beta,4alpha,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C19H26O7
CH$EXACT_MASS: 366.16785
CH$SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
CH$IUPAC: InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1
CH$LINK: INCHIKEY AUGQEEXBDZWUJY-ZLJUKNTDSA-N
CH$LINK: CAS 2270-40-8
CH$LINK: PUBCHEM CID:91518
CH$LINK: CHEMSPIDER 82639
CH$LINK: KNAPSACK C00003129

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35(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$CHROMATOGRAPHY: RETENTION_TIME 3.05
AC$CHROMATOGRAPHY: NAPS_RTI 884
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 105.0698
MS$FOCUSED_ION: PRECURSOR_M/Z 367.1746
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$SPLASH: splash10-0a6r-1920000000-a5670a547cf8ae10c214
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0546 C5H7+ 5.43
  69.0339 C4H5O1+ 5.88
  79.0545 C6H7+ 3.34
  81.0702 C6H9+ 3.85
  83.0494 C5H7O1+ 3.06
  85.0286 C4H5O2+ 2.31
  91.0543 C7H7+ 0.7
  93.0699 C7H9+ 0.13
  95.0492 C6H7O1+ 0.57
  95.0856 C7H11+ 0.63
  97.0648 C6H9O1+ 0.02
  105.0698 C8H9+ -0.84
  107.049 C7H7O1+ -1.36
  107.0854 C8H11+ -1.31
  109.0646 C7H9O1+ -1.82
  111.0437 C6H7O2+ -3.21
  113.0595 C6H9O2+ -1.84
  117.0696 C9H9+ -2.46
  119.049 C8H7O1+ -1.23
  119.0852 C9H11+ -2.86
  121.0644 C8H9O1+ -3.29
  123.0438 C7H7O2+ -2.08
  123.08 C8H11O1+ -3.66
  125.0592 C7H9O2+ -4.06
  129.0692 C10H9+ -5.33
  131.0849 C10H11+ -4.88
  133.0643 C9H9O1+ -3.74
  133.1005 C10H13+ -5.2
  135.0798 C9H11O1+ -4.81
  137.0591 C8H9O2+ -4.44
  139.0749 C8H11O2+ -3.31
  141.0539 C7H9O3+ -5.09
  141.0692 C11H9+ -4.88
  142.0771 C11H10+ -4.32
  143.0697 C7H11O3+ -3.98
  143.0849 C11H11+ -4.47
  145.0639 C10H9O1+ -6.19
  145.1005 C11H13+ -4.77
  147.0798 C10H11O1+ -4.42
  147.116 C11H15+ -5.74
  149.0589 C9H9O2+ -5.42
  149.0953 C10H13O1+ -5.38
  155.0845 C12H11+ -6.71
  156.0925 C12H12+ -5.55
  157.1004 C12H13+ -5.04
  159.0797 C11H11O1+ -4.71
  159.116 C12H15+ -5.3
  161.0952 C11H13O1+ -5.6
  161.1316 C12H17+ -5.56
  163.1109 C11H15O1+ -5.24
  167.0693 C9H11O3+ -5.81
  168.0925 C13H12+ -5.15
  169.1003 C13H13+ -5.27
  171.0796 C12H11O1+ -4.97
  171.1159 C13H15+ -5.52
  173.0954 C12H13O1+ -4.06
  173.1316 C13H17+ -5.18
  175.1108 C12H15O1+ -5.45
  177.1266 C12H17O1+ -4.55
  181.1 C14H13+ -6.58
  183.1159 C14H15+ -5.16
  185.0949 C13H13O1+ -6.49
  187.0747 C12H11O2+ -3.53
  187.1107 C13H15O1+ -5.63
  189.1263 C13H17O1+ -5.85
  193.1003 C15H13+ -4.62
  193.1212 C12H17O2+ -5.78
  196.0874 C14H12O1+ -4.47
  199.1107 C14H15O1+ -5.29
  201.1264 C14H17O1+ -5.0
  203.1057 C13H15O2+ -4.75
  205.1214 C13H17O2+ -4.47
  211.1107 C15H15O1+ -4.99
  217.1212 C14H17O2+ -5.14
  219.1367 C14H19O2+ -5.79
  229.1212 C15H17O2+ -4.87
  247.1317 C15H19O3+ -4.77
  265.1423 C15H21O4+ -4.3
  289.1417 C17H21O4+ -6.02
  307.1523 C17H23O5+ -5.54
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  67.0542 71311.546875 44
  69.0335 107260.9921875 68
  79.0542 195484.015625 124
  81.0699 467309.4375 300
  83.0491 58340.0078125 36
  85.0284 59515.4140625 37
  91.0542 115117.09375 73
  93.0699 413808.34375 265
  95.0491 440986.03125 283
  95.0855 232289.390625 148
  97.0648 390836.03125 250
  105.0699 1552034.875 999
  107.0491 194525.640625 124
  107.0855 527089.0625 338
  109.0648 436876.03125 280
  111.0441 65097.5625 40
  113.0597 354076.8125 227
  117.0699 105647.484375 67
  119.0491 67956.1484375 42
  119.0855 265709.6875 170
  121.0648 538071.8125 345
  123.0441 102527.2734375 65
  123.0804 803103.125 516
  125.0597 629797.75 404
  129.0699 142248.96875 90
  131.0855 411991.53125 264
  133.0648 107294.921875 68
  133.1012 212515.515625 135
  135.0804 107326.046875 68
  137.0597 137142.609375 87
  139.0754 80201.65625 50
  141.0546 77398.6875 48
  141.0699 97186.328125 61
  142.0777 129799.0234375 82
  143.0703 92402.9375 58
  143.0855 460226.4375 295
  145.0648 101162.1953125 64
  145.1012 428009.3125 274
  147.0804 196908.5 125
  147.1168 163776.390625 104
  149.0597 67303.78125 42
  149.0961 73030.859375 46
  155.0855 220196.34375 140
  156.0934 83290.8671875 52
  157.1012 581016.0 373
  159.0804 256980.375 164
  159.1168 560622.8125 360
  161.0961 318194.40625 204
  161.1325 54696.08984375 34
  163.1118 155829.171875 99
  167.0703 49862.48046875 31
  168.0934 210062.84375 134
  169.1012 208373.375 133
  171.0804 68674.7421875 43
  171.1168 378028.09375 242
  173.0961 237106.65625 151
  173.1325 464618.28125 298
  175.1118 393819.53125 252
  177.1274 70646.703125 44
  181.1012 153549.125 97
  183.1168 687048.75 441
  185.0961 87058.703125 55
  187.0754 53235.2578125 33
  187.1118 354677.5625 227
  189.1274 165550.53125 105
  193.1012 140355.765625 89
  193.1223 61303.171875 38
  196.0883 111029.9921875 70
  199.1118 738650.25 474
  201.1274 832194.5625 535
  203.1067 65039.94921875 40
  205.1223 105857.0703125 67
  211.1118 357784.28125 229
  217.1223 345566.90625 221
  219.138 222084.890625 142
  229.1223 763834.8125 491
  247.1329 600691.6875 386
  265.1434 148405.484375 94
  289.1434 102980.9609375 65
  307.154 241617.75 154
//