ACCESSION: MSBNK-AAFC-AC000129
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
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$FOCUSED_ION: BASE_PEAK 95.0493
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1565
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0002-8921000000-5c92cac84fcd108f6c24
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  79.0545 C6H7+ 3.34
  81.0699 C6H9+ 0.15
  91.0544 C7H7+ 1.8
  93.0705 C7H9+ 6.58
  95.0493 C6H7O1+ 1.62
  95.0858 C7H11+ 2.73
  105.0699 C8H9+ 0.11
  107.0856 C8H11+ 0.56
  117.0698 C9H9+ -0.75
  119.0852 C9H11+ -2.86
  121.0646 C8H9O1+ -1.64
  131.0849 C10H11+ -4.88
  147.0806 C10H11O1+ 1.02
  159.0799 C11H11O1+ -3.46
  159.1159 C12H15+ -5.93
  175.1108 C12H15O1+ -5.45
  247.1323 C15H19O3+ -2.34
  389.1566 C19H26O7Na1+ -1.21
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  52.4519 32160.203125 132
  66.9538 36075.4609375 149
  67.0542 50868.90234375 210
  77.3269 34734.79296875 143
  78.3036 33104.75 136
  79.0542 50665.79296875 210
  81.0699 44209.71484375 183
  83.1464 32866.796875 135
  91.0542 83524.5390625 346
  93.0699 66861.21875 277
  95.0491 240028.28125 999
  95.0855 181980.53125 757
  105.0699 184939.578125 769
  106.8244 38516.47265625 159
  107.0855 146080.703125 607
  117.0699 44990.3828125 186
  119.0855 74781.515625 310
  121.0648 48362.02734375 200
  130.4548 41323.55078125 171
  131.0855 70911.5234375 294
  142.7051 43524.0234375 180
  147.0804 90945.515625 377
  159.0804 47929.95703125 198
  159.1168 71545.828125 297
  175.1118 74949.7890625 311
  206.9089 43452.859375 180
  212.5135 38740.109375 160
  247.1329 166493.359375 692
  281.8197 51506.83984375 213
  389.1571 193420.8125 804
//