ACCESSION: MSBNK-AAFC-AC000122
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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: splash10-0a6s-1930000000-4757e36bafc9f3ec0544
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
69.0339 C4H5O1+ 5.88
79.0545 C6H7+ 3.34
81.0702 C6H9+ 3.85
83.0494 C5H7O1+ 3.06
91.0542 C7H7+ -0.4
93.0699 C7H9+ 0.13
95.0492 C6H7O1+ 0.57
95.0856 C7H11+ 0.63
97.0648 C6H9O1+ 0.02
105.0698 C8H9+ -0.84
107.049 C7H7O1+ -1.36
107.0854 C8H11+ -1.31
109.0646 C7H9O1+ -1.82
111.0437 C6H7O2+ -3.21
113.0594 C6H9O2+ -2.72
117.0695 C9H9+ -3.31
119.0488 C8H7O1+ -2.91
119.0852 C9H11+ -2.86
121.0644 C8H9O1+ -3.29
123.0439 C7H7O2+ -1.27
123.08 C8H11O1+ -3.66
125.0592 C7H9O2+ -4.06
129.0694 C10H9+ -3.78
131.0849 C10H11+ -4.88
133.0643 C9H9O1+ -3.74
133.1006 C10H13+ -4.45
135.0798 C9H11O1+ -4.81
137.059 C8H9O2+ -5.17
139.0748 C8H11O2+ -4.03
141.0539 C7H9O3+ -5.09
141.0691 C11H9+ -5.59
142.0769 C11H10+ -5.73
143.0698 C7H11O3+ -3.29
143.0849 C11H11+ -4.47
145.0642 C10H9O1+ -4.12
145.1005 C11H13+ -4.77
147.0797 C10H11O1+ -5.1
147.1162 C11H15+ -4.38
149.059 C9H9O2+ -4.75
149.0952 C10H13O1+ -6.05
151.0746 C9H11O2+ -5.03
155.0697 C8H11O3+ -3.68
155.0847 C12H11+ -5.42
156.0926 C12H12+ -4.91
157.1004 C12H13+ -5.04
159.0797 C11H11O1+ -4.71
159.1159 C12H15+ -5.93
161.0952 C11H13O1+ -5.6
161.1315 C12H17+ -6.18
163.1109 C11H15O1+ -5.24
167.0695 C9H11O3+ -4.61
168.0925 C13H12+ -5.15
169.1003 C13H13+ -5.27
171.0791 C12H11O1+ -7.89
171.1158 C13H15+ -6.1
173.0954 C12H13O1+ -4.06
173.1315 C13H17+ -5.75
175.1108 C12H15O1+ -5.45
177.1264 C12H17O1+ -5.68
181.1001 C14H13+ -6.03
183.1159 C14H15+ -5.16
185.0954 C13H13O1+ -3.79
185.1316 C14H17+ -4.84
187.1107 C13H15O1+ -5.63
189.1264 C13H17O1+ -5.32
191.142 C13H19O1+ -5.54
193.1003 C15H13+ -4.62
193.1213 C12H17O2+ -5.26
196.0874 C14H12O1+ -4.47
199.1107 C14H15O1+ -5.29
201.1264 C14H17O1+ -5.0
203.1055 C13H15O2+ -5.73
205.1215 C13H17O2+ -3.98
211.1107 C15H15O1+ -4.99
217.1212 C14H17O2+ -5.14
219.1368 C14H19O2+ -5.33
229.1211 C15H17O2+ -5.31
235.1319 C14H19O3+ -4.16
247.1316 C15H19O3+ -5.17
265.142 C15H21O4+ -5.43
289.142 C17H21O4+ -4.98
307.1524 C17H23O5+ -5.22
367.1728 C19H27O7+ -6.33
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
69.0335 72678.6171875 52
79.0542 112897.578125 81
81.0699 355549.46875 258
83.0491 62772.44140625 44
91.0542 90610.0 65
93.0699 338892.46875 246
95.0491 315272.53125 228
95.0855 176624.765625 127
97.0648 336637.25 244
105.0699 1371039.375 999
107.0491 128408.46875 92
107.0855 438803.375 319
109.0648 371406.71875 269
111.0441 56028.921875 39
113.0597 302480.0 219
117.0699 65106.859375 46
119.0491 57503.09375 40
119.0855 206697.578125 149
121.0648 457555.375 332
123.0441 84835.5234375 60
123.0804 797840.1875 580
125.0597 587250.9375 427
129.0699 91349.9375 65
131.0855 291308.40625 211
133.0648 83420.234375 59
133.1012 161390.046875 116
135.0804 77340.9765625 55
137.0597 122690.21875 88
139.0754 76666.0234375 54
141.0546 75296.875 53
141.0699 66198.265625 47
142.0777 67977.46875 48
143.0703 94086.140625 67
143.0855 365583.625 265
145.0648 82329.3671875 59
145.1012 326009.28125 236
147.0804 162128.53125 117
147.1168 117661.0234375 84
149.0597 71776.96875 51
149.0961 80168.59375 57
151.0754 53813.43359375 38
155.0703 48351.15234375 34
155.0855 144792.6875 104
156.0934 48735.03125 34
157.1012 514764.25 374
159.0804 209929.140625 152
159.1168 454347.9375 330
161.0961 321033.65625 233
161.1325 56471.84765625 40
163.1118 155926.328125 112
167.0703 68029.6015625 48
168.0934 120473.5390625 86
169.1012 185872.125 134
171.0804 45732.02734375 32
171.1168 309011.3125 224
173.0961 189843.0625 137
173.1325 458735.0625 333
175.1118 404574.125 294
177.1274 70221.7265625 50
181.1012 145293.34375 104
183.1168 656357.25 477
185.0961 80355.6328125 57
185.1325 57283.51171875 40
187.1118 332040.46875 241
189.1274 147485.484375 106
191.1431 47769.68359375 33
193.1012 119447.3671875 86
193.1223 90948.9765625 65
196.0883 83023.125 59
199.1118 758807.1875 552
201.1274 1035474.3125 754
203.1067 75631.5703125 54
205.1223 128329.6640625 92
211.1118 451827.6875 328
217.1223 429949.0625 312
219.138 270606.15625 196
229.1223 1026535.375 747
235.1329 62490.4609375 44
247.1329 897146.625 653
265.1434 226131.125 163
289.1434 170725.9375 123
307.154 556846.0625 405
367.1751 95134.625 68
//
