ACCESSION: MSBNK-AAFC-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
//
