ACCESSION: MSBNK-AAFC-AC000270
RECORD_TITLE: Verrucarol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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 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 231.1371
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: splash10-0a5j-1930000000-044658d4552ee5eaa06f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0548 C5H7+ 8.41
79.0546 C6H7+ 4.6
81.0703 C6H9+ 5.08
83.0494 C5H7O1+ 3.06
85.0288 C4H5O2+ 4.66
85.0652 C5H9O1+ 4.73
91.0544 C7H7+ 1.8
93.07 C7H9+ 1.2
95.0493 C6H7O1+ 1.62
95.0857 C7H11+ 1.68
97.0649 C6H9O1+ 1.05
105.0698 C8H9+ -0.84
107.0855 C8H11+ -0.37
109.0647 C7H9O1+ -0.9
109.1011 C8H13+ -0.84
111.0806 C7H11O1+ 1.35
115.0389 C5H7O3+ -0.57
117.0696 C9H9+ -2.46
119.0852 C9H11+ -2.86
121.0645 C8H9O1+ -2.46
121.1011 C9H13+ -0.76
123.0803 C8H11O1+ -1.22
125.0594 C7H9O2+ -2.46
127.075 C7H11O2+ -2.83
129.0695 C10H9+ -3.01
131.0852 C10H11+ -2.59
133.0642 C9H9O1+ -4.49
133.1007 C10H13+ -3.7
135.08 C9H11O1+ -3.33
135.1164 C10H15+ -3.29
137.0594 C8H9O2+ -2.25
137.0955 C9H13O1+ -4.39
139.0748 C8H11O2+ -4.03
143.0851 C11H11+ -3.08
145.1007 C11H13+ -3.39
147.08 C10H11O1+ -3.06
147.1162 C11H15+ -4.38
149.0953 C10H13O1+ -5.38
149.1322 C11H17+ -1.98
155.085 C12H11+ -3.48
157.1005 C12H13+ -4.4
159.08 C11H11O1+ -2.83
159.1162 C12H15+ -4.05
161.0954 C11H13O1+ -4.36
161.1318 C12H17+ -4.32
163.0755 C10H11O2+ 0.86
163.1113 C11H15O1+ -2.78
165.127 C11H17O1+ -2.46
169.1005 C13H13+ -4.09
171.0802 C12H11O1+ -1.46
171.1161 C13H15+ -4.35
173.0957 C12H13O1+ -2.32
173.131 C13H17+ -8.64
175.1114 C12H15O1+ -2.02
175.1475 C13H19+ -3.7
177.1268 C12H17O1+ -3.42
181.0854 C10H13O3+ -2.88
183.1164 C14H15+ -2.42
185.0957 C13H13O1+ -2.17
185.1317 C14H17+ -4.3
187.1111 C13H15O1+ -3.5
187.1467 C14H19+ -7.74
189.1267 C13H17O1+ -3.73
195.1162 C15H15+ -3.3
201.1267 C14H17O1+ -3.51
203.1423 C14H19O1+ -3.73
205.1217 C13H17O2+ -3.0
207.1375 C13H19O2+ -2.26
213.1267 C15H17O1+ -3.31
219.1373 C14H19O2+ -3.05
221.1522 C14H21O2+ -6.42
231.1371 C15H19O2+ -3.76
249.1476 C15H21O3+ -3.73
267.158 C15H23O4+ -4.09
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
67.0542 17050.3671875 68
79.0542 18896.2890625 76
81.0699 84651.140625 345
83.0491 11205.1953125 44
85.0284 11469.8896484375 45
85.0648 11657.0712890625 46
91.0542 15981.048828125 64
93.0699 81367.84375 331
95.0491 34324.3046875 139
95.0855 66845.09375 272
97.0648 48854.0 198
105.0699 122445.03125 499
107.0855 119791.7890625 488
109.0648 45968.27734375 186
109.1012 60511.875 246
111.0804 13824.1201171875 55
115.039 16318.755859375 65
117.0699 14139.8232421875 56
119.0855 57499.828125 234
121.0648 89053.0234375 363
121.1012 31747.3828125 128
123.0804 39285.96484375 159
125.0597 23901.025390625 96
127.0754 52007.265625 211
129.0699 23443.1015625 94
131.0855 47917.68359375 194
133.0648 23541.576171875 95
133.1012 66836.1171875 272
135.0804 39223.87109375 159
135.1168 17830.060546875 71
137.0597 15952.2861328125 64
137.0961 19585.119140625 79
139.0754 10027.947265625 40
143.0855 85654.8828125 349
145.1012 84566.515625 344
147.0804 27268.0078125 110
147.1168 31518.115234375 127
149.0961 13132.3076171875 52
149.1325 27983.232421875 113
155.0855 12322.0498046875 49
157.1012 82960.46875 338
159.0804 10773.365234375 43
159.1168 172196.484375 703
161.0961 39705.234375 161
161.1325 71863.453125 292
163.0754 11890.19140625 47
163.1118 18027.80078125 72
165.1274 9965.9716796875 39
169.1012 29361.02734375 119
171.0804 22268.169921875 90
171.1168 103890.9140625 423
173.0961 31710.92578125 128
173.1325 24129.05859375 97
175.1118 48214.78125 196
175.1481 34668.0078125 140
177.1274 56069.79296875 228
181.0859 10187.7109375 40
183.1168 25233.515625 102
185.0961 11256.4267578125 45
185.1325 212819.1875 869
187.1118 43508.99609375 176
187.1481 17981.099609375 72
189.1274 60229.30078125 245
195.1168 62435.9765625 254
201.1274 62293.07421875 253
203.1431 143774.609375 586
205.1223 29033.236328125 117
207.138 10647.451171875 42
213.1274 160717.984375 656
219.138 70111.1484375 285
221.1536 21815.99609375 88
231.138 244567.984375 999
249.1485 209568.9375 855
267.1591 79386.703125 323
//
