ACCESSION: MSBNK-AAFC-AC000120
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 307.1524
MS$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$SPLASH: splash10-0aos-0369000000-eae2773602993a2db202
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.0647 C7H9O1+ -0.9
  123.0801 C8H11O1+ -2.84
  125.0593 C7H9O2+ -3.26
  157.1005 C12H13+ -4.4
  159.1161 C12H15+ -4.68
  161.0953 C11H13O1+ -4.98
  171.1158 C13H15+ -6.1
  173.1316 C13H17+ -5.18
  175.1108 C12H15O1+ -5.45
  183.116 C14H15+ -4.61
  185.0801 C9H13O4+ -3.96
  187.1107 C13H15O1+ -5.63
  199.1108 C14H15O1+ -4.79
  201.1264 C14H17O1+ -5.0
  211.1107 C15H15O1+ -4.99
  217.1212 C14H17O2+ -5.14
  219.1367 C14H19O2+ -5.79
  229.1212 C15H17O2+ -4.87
  247.1316 C15H19O3+ -5.17
  265.1422 C15H21O4+ -4.68
  277.1425 C16H21O4+ -3.39
  289.142 C17H21O4+ -4.98
  307.1524 C17H23O5+ -5.22
  325.1628 C17H25O6+ -5.42
  349.1628 C19H25O6+ -5.05
  367.1734 C19H27O7+ -4.7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  105.0699 485785.53125 202
  107.0855 131772.5 54
  109.0648 90626.4375 37
  123.0804 176482.546875 73
  125.0597 215043.359375 89
  157.1012 134431.734375 55
  159.1168 99805.8125 40
  161.0961 127346.2265625 52
  171.1168 100401.890625 41
  173.1325 125748.3515625 51
  175.1118 118828.9921875 48
  183.1168 202909.6875 84
  185.0808 188668.796875 78
  187.1118 136730.75 56
  199.1118 289461.875 120
  201.1274 588679.5 246
  211.1118 294153.78125 122
  217.1223 254218.15625 105
  219.138 190783.390625 79
  229.1223 1005894.9375 421
  247.1329 1093871.625 458
  265.1434 269892.40625 112
  277.1434 85709.6484375 34
  289.1434 691361.8125 289
  307.154 2382598.25 999
  325.1646 121610.3515625 50
  349.1646 1111415.875 465
  367.1751 2311445.25 969
//