ACCESSION: MSBNK-AAFC-AC000121
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 307.1523
MS$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$SPLASH: splash10-0a4j-0974000000-73f7a413abb8eba3c968
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0701 C6H9+ 2.62
  93.0699 C7H9+ 0.13
  95.0491 C6H7O1+ -0.48
  97.0647 C6H9O1+ -1.01
  105.0697 C8H9+ -1.79
  107.0491 C7H7O1+ -0.43
  107.0854 C8H11+ -1.31
  109.0647 C7H9O1+ -0.9
  113.0594 C6H9O2+ -2.72
  119.0851 C9H11+ -3.69
  121.0643 C8H9O1+ -4.11
  123.08 C8H11O1+ -3.66
  125.0592 C7H9O2+ -4.06
  131.0849 C10H11+ -4.88
  137.0591 C8H9O2+ -4.44
  141.0539 C7H9O3+ -5.09
  143.0696 C7H11O3+ -4.68
  143.0848 C11H11+ -5.17
  145.1004 C11H13+ -5.46
  147.0797 C10H11O1+ -5.1
  155.0694 C8H11O3+ -5.61
  157.1004 C12H13+ -5.04
  159.0795 C11H11O1+ -5.97
  159.116 C12H15+ -5.3
  161.0952 C11H13O1+ -5.6
  163.1109 C11H15O1+ -5.24
  167.0696 C9H11O3+ -4.01
  169.1001 C13H13+ -6.46
  171.1157 C13H15+ -6.69
  173.0953 C12H13O1+ -4.63
  173.1316 C13H17+ -5.18
  175.1108 C12H15O1+ -5.45
  181.1001 C14H13+ -6.03
  183.1158 C14H15+ -5.7
  185.0798 C9H13O4+ -5.58
  187.1106 C13H15O1+ -6.17
  189.1264 C13H17O1+ -5.32
  193.1002 C15H13+ -5.14
  193.1212 C12H17O2+ -5.78
  199.1106 C14H15O1+ -5.8
  201.1263 C14H17O1+ -5.5
  205.1214 C13H17O2+ -4.47
  211.1106 C15H15O1+ -5.47
  217.1212 C14H17O2+ -5.14
  219.1369 C14H19O2+ -4.87
  229.121 C15H17O2+ -5.74
  235.1316 C14H19O3+ -5.44
  247.1315 C15H19O3+ -5.58
  259.1317 C16H19O3+ -4.55
  265.1421 C15H21O4+ -5.05
  277.1416 C16H21O4+ -6.64
  289.1418 C17H21O4+ -5.67
  307.1523 C17H23O5+ -5.54
  325.1626 C17H25O6+ -6.04
  349.1628 C19H25O6+ -5.05
  367.1732 C19H27O7+ -5.25
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  81.0699 152874.609375 70
  93.0699 162644.484375 75
  95.0491 145719.5 67
  97.0648 143513.890625 66
  105.0699 927632.5 435
  107.0491 74556.34375 34
  107.0855 289301.9375 135
  109.0648 218358.125 101
  113.0597 187947.75 87
  119.0855 99095.2890625 45
  121.0648 265271.15625 123
  123.0804 486733.9375 227
  125.0597 432954.03125 202
  131.0855 122648.2109375 56
  137.0597 85564.6640625 39
  141.0546 75294.3046875 34
  143.0703 121126.1015625 55
  143.0855 152017.640625 70
  145.1012 132714.328125 61
  147.0804 75588.421875 34
  155.0703 118053.890625 54
  157.1012 317167.3125 148
  159.0804 103717.59375 47
  159.1168 239141.421875 111
  161.0961 258924.84375 120
  163.1118 131912.109375 61
  167.0703 109235.2421875 50
  169.1012 109650.90625 50
  171.1168 204814.203125 95
  173.0961 136426.1875 63
  173.1325 288115.03125 134
  175.1118 285574.0 133
  181.1012 111361.4921875 51
  183.1168 505346.84375 236
  185.0808 113218.9140625 52
  187.1118 264872.3125 123
  189.1274 102546.703125 47
  193.1012 81588.6328125 37
  193.1223 89558.984375 41
  199.1118 577142.5625 270
  201.1274 1086274.625 509
  205.1223 100059.0 46
  211.1118 512761.09375 240
  217.1223 464541.5 217
  219.138 307896.59375 143
  229.1223 1514568.75 711
  235.1329 79185.6796875 36
  247.1329 1569309.0 736
  259.1329 81228.375 37
  265.1434 371822.40625 173
  277.1434 79023.5546875 36
  289.1434 651692.25 305
  307.154 2126679.5 999
  325.1646 122369.4375 56
  349.1646 518856.875 242
  367.1751 1128309.25 529
//