ACCESSION: MSBNK-AAFC-AC000252
RECORD_TITLE: Trichoverrol A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, 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 isolated standard
CH$NAME: Trichoverrol A
CH$NAME: [4b(2Z,4E,6S,7S)]-4-(6,7-dihydroxy-2,4-octadienoate) 12,13-Epoxy-trichothec-9-ene-4,15-diol
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H32O7
CH$EXACT_MASS: 420.2148
CH$SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO
CH$IUPAC: InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5-/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1
CH$LINK: INCHIKEY
QFKRKMXPKBHGGO-OYWHZMLYSA-N
CH$LINK: CAS
76739-71-4
CH$LINK: PUBCHEM
CID:101649339
CH$LINK: CHEMSPIDER
10274911
CH$LINK: KNAPSACK
C00012661
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$CHROMATOGRAPHY: RETENTION_TIME 3.3
AC$CHROMATOGRAPHY: NAPS_RTI 1016
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 81.0703
MS$FOCUSED_ION: PRECURSOR_M/Z 421.2215
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$SPLASH: splash10-0a59-6900000000-6e8ed68996f05178b356
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0548 C5H7+ 8.41
69.034 C4H5O1+ 7.33
79.0546 C6H7+ 4.6
81.0703 C6H9+ 5.08
83.0495 C5H7O1+ 4.26
91.0543 C7H7+ 0.7
93.0699 C7H9+ 0.13
95.0492 C6H7O1+ 0.57
95.0856 C7H11+ 0.63
105.0698 C8H9+ -0.84
107.0855 C8H11+ -0.37
109.0647 C7H9O1+ -0.9
117.0699 C9H9+ 0.1
119.0851 C9H11+ -3.69
121.0645 C8H9O1+ -2.46
123.0804 C8H11O1+ -0.41
125.0594 C7H9O2+ -2.46
129.0697 C10H9+ -1.46
131.085 C10H11+ -4.12
133.1004 C10H13+ -5.95
143.0851 C11H11+ -3.08
145.1006 C11H13+ -4.08
147.1162 C11H15+ -4.38
155.0859 C12H11+ 2.32
156.0935 C12H12+ 0.86
157.101 C12H13+ -1.22
161.0955 C11H13O1+ -3.74
170.1086 C13H14+ -2.46
175.1102 C12H15O1+ -8.87
183.1157 C14H15+ -6.25
201.1279 C14H17O1+ 2.46
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
55.0549 5525.45751953125 97
63.128 2391.620849609375 41
67.0542 4539.4736328125 80
69.0335 3484.7822265625 61
79.0542 12769.8310546875 227
81.0699 55990.55859375 999
83.0491 18567.80859375 330
90.977 3993.857666015625 70
91.0542 6812.28515625 120
93.0699 24614.33984375 438
95.0491 11116.9541015625 197
95.0855 11689.1943359375 207
105.0699 35596.8671875 634
106.7353 2435.839111328125 42
107.0855 37959.73046875 676
109.0648 14475.556640625 257
117.0699 3851.992919921875 67
119.0855 5212.16259765625 92
121.0648 4982.44970703125 87
123.0804 21456.662109375 382
125.0597 4890.888671875 86
129.0699 4114.32275390625 72
129.1652 2655.129150390625 46
131.0855 6120.0546875 108
133.1012 10578.349609375 187
139.8399 2762.89111328125 48
143.0855 16856.7109375 300
145.1012 9389.9111328125 166
147.1168 5215.11376953125 92
155.0855 3969.587890625 69
156.0934 3734.794677734375 65
157.1012 4348.12890625 76
161.0961 17071.3203125 303
170.109 3541.5634765625 62
175.1118 4079.73486328125 71
175.7122 3053.876953125 53
183.1168 2623.332275390625 45
201.1274 3639.738037109375 64
222.3182 3111.795654296875 54
295.4428 3208.03271484375 56
353.4109 2858.83251953125 50
//