MassBank Record: AC000124

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Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

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

ACCESSION: AC000124
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$SPLASH: splash10-0a59-2900000000-681ca8973e10dd00e9f5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  69.034 C4H5O1+ 7.33
  69.0704 C5H9+ 7.41
  79.0545 C6H7+ 3.34
  81.0702 C6H9+ 3.85
  83.0493 C5H7O1+ 1.85
  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
  113.0595 C6H9O2+ -1.84
  117.0695 C9H9+ -3.31
  119.0487 C8H7O1+ -3.75
  119.0851 C9H11+ -3.69
  121.0644 C8H9O1+ -3.29
  123.0436 C7H7O2+ -3.71
  123.08 C8H11O1+ -3.66
  125.0592 C7H9O2+ -4.06
  128.0615 C10H8+ -4.39
  129.0693 C10H9+ -4.56
  130.0772 C10H10+ -3.95
  131.0849 C10H11+ -4.88
  133.0643 C9H9O1+ -3.74
  133.1005 C10H13+ -5.2
  135.0797 C9H11O1+ -5.55
  137.0591 C8H9O2+ -4.44
  139.075 C8H11O2+ -2.59
  141.0691 C11H9+ -5.59
  142.0771 C11H10+ -4.32
  143.0849 C11H11+ -4.47
  144.0928 C11H12+ -3.93
  145.064 C10H9O1+ -5.5
  145.1004 C11H13+ -5.46
  147.0797 C10H11O1+ -5.1
  147.1162 C11H15+ -4.38
  153.0691 C12H9+ -5.15
  154.0768 C12H10+ -5.93
  155.0847 C12H11+ -5.42
  156.0926 C12H12+ -4.91
  157.1004 C12H13+ -5.04
  158.1081 C12H14+ -5.81
  159.0797 C11H11O1+ -4.71
  159.116 C12H15+ -5.3
  161.0951 C11H13O1+ -6.22
  163.1108 C11H15O1+ -5.85
  166.0769 C13H10+ -4.9
  168.0925 C13H12+ -5.15
  169.1003 C13H13+ -5.27
  171.0798 C12H11O1+ -3.8
  171.1158 C13H15+ -6.1
  173.0954 C12H13O1+ -4.06
  173.1316 C13H17+ -5.18
  175.1109 C12H15O1+ -4.88
  178.0768 C14H10+ -5.13
  181.0639 C13H9O1+ -4.96
  181.1001 C14H13+ -6.03
  183.1159 C14H15+ -5.16
  187.1107 C13H15O1+ -5.63
  189.1262 C13H17O1+ -6.38
  193.1002 C15H13+ -5.14
  196.0872 C14H12O1+ -5.49
  199.1108 C14H15O1+ -4.79
  201.1263 C14H17O1+ -5.5
  211.1109 C15H15O1+ -4.05
  217.121 C14H17O2+ -6.06
  219.1368 C14H19O2+ -5.33
  229.1212 C15H17O2+ -4.87
  247.1317 C15H19O3+ -4.77
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  67.0542 199765.765625 100
  69.0335 146735.0 73
  69.0699 64481.6640625 31
  79.0542 481944.1875 244
  81.0699 648132.9375 328
  83.0491 112316.1484375 56
  85.0284 72549.84375 35
  91.0542 423994.375 214
  93.0699 612996.75 310
  95.0491 596605.1875 302
  95.0855 451843.28125 228
  97.0648 480244.4375 243
  105.0699 1965540.75 999
  107.0491 238418.0625 120
  107.0855 527759.875 267
  109.0648 475257.96875 240
  113.0597 240324.484375 121
  117.0699 238075.3125 120
  119.0491 64889.90625 32
  119.0855 459477.75 232
  121.0648 537874.25 272
  123.0441 99105.0 49
  123.0804 561929.375 284
  125.0597 425584.3125 215
  128.0621 166330.421875 83
  129.0699 282362.34375 142
  130.0777 64264.89453125 31
  131.0855 692537.375 351
  133.0648 110637.359375 55
  133.1012 243317.953125 122
  135.0804 97562.4765625 48
  137.0597 123634.4140625 61
  139.0754 65438.26953125 32
  141.0699 163575.609375 82
  142.0777 344224.875 174
  143.0855 591779.875 300
  144.0934 97617.8203125 48
  145.0648 177043.0625 89
  145.1012 511639.84375 259
  147.0804 221611.546875 111
  147.1168 164916.59375 82
  153.0699 105320.34375 52
  154.0777 71036.6796875 35
  155.0855 339810.5625 171
  156.0934 191445.015625 96
  157.1012 435063.09375 220
  158.109 88066.3359375 43
  159.0804 234090.171875 118
  159.1168 423479.625 214
  161.0961 209325.203125 105
  163.1118 63816.4140625 31
  166.0777 87025.4296875 43
  168.0934 316047.28125 159
  169.1012 154154.625 77
  171.0804 70466.1171875 34
  171.1168 226889.984375 114
  173.0961 140294.625 70
  173.1325 219565.75 110
  175.1118 247331.0625 124
  178.0777 89050.28125 44
  181.0648 64016.4375 31
  181.1012 119215.6328125 59
  183.1168 320114.71875 161
  187.1118 163966.125 82
  189.1274 83365.1015625 41
  193.1012 113114.1015625 56
  196.0883 120370.6796875 60
  199.1118 384561.0625 194
  201.1274 251154.265625 126
  211.1118 102329.4609375 51
  217.1223 96757.390625 48
  219.138 68259.3359375 33
  229.1223 120432.390625 60
  247.1329 90203.6875 44
//