ACCESSION: MSBNK-AAFC-AC000271
RECORD_TITLE: Verrucarol; LC-ESI-ITFT; MS2; CE: 35; 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 isolated standard
CH$NAME: Verrucarol
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C15H22O4
CH$EXACT_MASS: 266.15181
CH$SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)CO
CH$IUPAC: InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1
CH$LINK: INCHIKEY
ZSRVBNXAPSQDFY-OJVARPOJSA-N
CH$LINK: CAS
2198-92-7
CH$LINK: PUBCHEM
CID:10038552
CH$LINK: CHEMSPIDER
8214117
CH$LINK: KNAPSACK
C00036239
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE)
AC$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 2.52
AC$CHROMATOGRAPHY: NAPS_RTI 605
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 159.1161
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1585
MS$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: splash10-0a59-1920000000-9bfb9a554f22661c0dca
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0547 C5H7+ 6.92
69.034 C4H5O1+ 7.33
69.0704 C5H9+ 7.41
71.0497 C4H7O1+ 7.8
79.0546 C6H7+ 4.6
81.0702 C6H9+ 3.85
83.0496 C5H7O1+ 5.47
85.0285 C4H5O2+ 1.13
85.0651 C5H9O1+ 3.55
91.0543 C7H7+ 0.7
93.07 C7H9+ 1.2
95.0492 C6H7O1+ 0.57
95.0857 C7H11+ 1.68
97.0649 C6H9O1+ 1.05
105.0699 C8H9+ 0.11
107.0491 C7H7O1+ -0.43
107.0855 C8H11+ -0.37
109.0647 C7H9O1+ -0.9
109.1012 C8H13+ 0.07
111.0804 C7H11O1+ -0.45
115.0389 C5H7O3+ -0.57
117.0699 C9H9+ 0.1
119.0853 C9H11+ -2.02
121.0645 C8H9O1+ -2.46
121.1009 C9H13+ -2.41
123.0801 C8H11O1+ -2.84
125.0595 C7H9O2+ -1.66
125.0956 C8H13O1+ -4.01
127.0749 C7H11O2+ -3.62
129.0695 C10H9+ -3.01
131.085 C10H11+ -4.12
133.0644 C9H9O1+ -2.99
133.1007 C10H13+ -3.7
135.0802 C9H11O1+ -1.85
135.1165 C10H15+ -2.55
137.0595 C8H9O2+ -1.52
137.0957 C9H13O1+ -2.93
139.0747 C8H11O2+ -4.75
141.0543 C7H9O3+ -2.25
143.085 C11H11+ -3.77
145.0642 C10H9O1+ -4.12
145.1007 C11H13+ -3.39
147.0799 C10H11O1+ -3.74
147.1161 C11H15+ -5.06
149.0958 C10H13O1+ -2.03
149.1321 C11H17+ -2.66
151.0748 C9H11O2+ -3.71
155.085 C12H11+ -3.48
156.0936 C12H12+ 1.5
157.1004 C12H13+ -5.04
159.0798 C11H11O1+ -4.09
159.1161 C12H15+ -4.68
161.0952 C11H13O1+ -5.6
161.1318 C12H17+ -4.32
163.075 C10H11O2+ -2.21
163.1106 C11H15O1+ -7.07
165.0698 C13H9+ -0.53
165.1266 C11H17O1+ -4.88
169.1003 C13H13+ -5.27
171.0798 C12H11O1+ -3.8
171.1158 C13H15+ -6.1
173.0954 C12H13O1+ -4.06
173.1317 C13H17+ -4.6
175.1109 C12H15O1+ -4.88
175.1471 C13H19+ -5.98
177.1264 C12H17O1+ -5.68
180.093 C14H12+ -2.03
181.0855 C10H13O3+ -2.33
183.1162 C14H15+ -3.52
185.0957 C13H13O1+ -2.17
185.1317 C14H17+ -4.3
187.1108 C13H15O1+ -5.1
189.1266 C13H17O1+ -4.26
195.1161 C15H15+ -3.81
198.1028 C14H14O1+ -5.69
201.1267 C14H17O1+ -3.51
203.1422 C14H19O1+ -4.22
205.1221 C13H17O2+ -1.05
213.1264 C15H17O1+ -4.72
219.1368 C14H19O2+ -5.33
221.1531 C14H21O2+ -2.35
231.1371 C15H19O2+ -3.76
237.1467 C14H21O3+ -7.72
249.1474 C15H21O3+ -4.54
267.1576 C15H23O4+ -5.58
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
67.0542 26154.27734375 156
69.0335 11098.314453125 65
69.0699 5676.81298828125 33
71.0491 5542.236328125 32
79.0542 26958.939453125 160
81.0699 106071.0390625 635
83.0491 12082.466796875 71
85.0284 15811.150390625 93
85.0648 5557.16943359375 32
91.0542 21754.2109375 129
93.0699 100605.3984375 603
95.0491 45370.55859375 271
95.0855 80392.53125 481
97.0648 74970.1953125 449
105.0699 144672.578125 867
107.0491 12321.48828125 72
107.0855 150490.96875 902
109.0648 50823.11328125 304
109.1012 48590.90234375 290
111.0804 17191.1640625 102
115.039 16829.181640625 100
117.0699 22099.357421875 131
119.0855 73911.5234375 442
121.0648 85302.203125 511
121.1012 34570.8359375 206
123.0804 47827.7890625 286
125.0597 23518.2265625 140
125.0961 11146.236328125 65
127.0754 55183.98828125 330
129.0699 31406.529296875 187
131.0855 57753.0703125 345
133.0648 22817.236328125 136
133.1012 69414.578125 415
135.0804 39100.234375 233
135.1168 17974.97265625 106
137.0597 16650.873046875 98
137.0961 18324.837890625 109
139.0754 10894.455078125 64
141.0546 9899.9140625 58
143.0855 125985.578125 755
145.0648 15064.380859375 89
145.1012 97152.1484375 582
147.0804 29749.25390625 177
147.1168 35520.07421875 212
149.0961 14947.2177734375 88
149.1325 23326.638671875 139
151.0754 11342.5595703125 67
155.0855 18786.14453125 111
156.0934 8847.2919921875 52
157.1012 98423.40625 590
159.0804 14170.7353515625 84
159.1168 166524.3125 999
161.0961 41537.9140625 248
161.1325 64255.41796875 384
163.0754 11107.6865234375 65
163.1118 20589.873046875 122
165.0699 5385.005859375 31
165.1274 10584.9599609375 62
169.1012 28004.501953125 167
171.0804 23516.34765625 140
171.1168 102067.3984375 611
173.0961 32869.25 196
173.1325 27289.666015625 162
175.1118 52358.08203125 313
175.1481 34320.5 205
177.1274 52270.5546875 312
180.0934 12043.416015625 71
181.0859 6173.0556640625 36
183.1168 26490.107421875 158
185.0961 12292.041015625 72
185.1325 166232.46875 997
187.1118 40932.4921875 244
189.1274 66807.3125 400
195.1168 47452.9765625 283
198.1039 9858.7958984375 58
201.1274 64298.65625 385
203.1431 119600.0859375 717
205.1223 26480.576171875 158
213.1274 99264.875 595
219.138 39200.625 234
221.1536 5523.77685546875 32
231.138 151515.015625 908
237.1485 5628.8740234375 32
249.1485 105040.6484375 629
267.1591 35380.92578125 211
//
