ACCESSION: MSBNK-AAFC-AC000272
RECORD_TITLE: Verrucarol; LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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 105.0699
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: splash10-0a4l-2910000000-38399b250bb7b2ca82e5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0548 C5H7+ 8.41
69.034 C4H5O1+ 7.33
69.0703 C5H9+ 5.96
71.0496 C4H7O1+ 6.39
79.0547 C6H7+ 5.87
81.0702 C6H9+ 3.85
83.0495 C5H7O1+ 4.26
85.0288 C4H5O2+ 4.66
91.0545 C7H7+ 2.9
93.07 C7H9+ 1.2
95.0493 C6H7O1+ 1.62
95.0857 C7H11+ 1.68
97.0648 C6H9O1+ 0.02
97.1013 C7H13+ 1.11
105.0699 C8H9+ 0.11
107.0493 C7H7O1+ 1.44
107.0855 C8H11+ -0.37
109.0647 C7H9O1+ -0.9
109.1012 C8H13+ 0.07
111.0804 C7H11O1+ -0.45
115.0389 C5H7O3+ -0.57
117.0699 C9H9+ 0.1
119.0853 C9H11+ -2.02
121.0645 C8H9O1+ -2.46
121.1009 C9H13+ -2.41
123.0441 C7H7O2+ 0.36
123.08 C8H11O1+ -3.66
125.0595 C7H9O2+ -1.66
125.0957 C8H13O1+ -3.21
127.075 C7H11O2+ -2.83
129.0693 C10H9+ -4.56
131.0851 C10H11+ -3.36
133.0645 C9H9O1+ -2.24
133.1007 C10H13+ -3.7
135.08 C9H11O1+ -3.33
135.1165 C10H15+ -2.55
137.0595 C8H9O2+ -1.52
137.0956 C9H13O1+ -3.66
142.0772 C11H10+ -3.62
143.0849 C11H11+ -4.47
145.0639 C10H9O1+ -6.19
145.1006 C11H13+ -4.08
147.0796 C10H11O1+ -5.78
147.1162 C11H15+ -4.38
149.0956 C10H13O1+ -3.37
149.1318 C11H17+ -4.67
155.0848 C12H11+ -4.77
156.093 C12H12+ -2.34
157.1004 C12H13+ -5.04
159.0799 C11H11O1+ -3.46
159.1162 C12H15+ -4.05
161.0953 C11H13O1+ -4.98
161.1319 C12H17+ -3.7
163.0751 C10H11O2+ -1.59
163.1113 C11H15O1+ -2.78
165.0692 C13H9+ -4.17
165.127 C11H17O1+ -2.46
169.1005 C13H13+ -4.09
170.1087 C13H14+ -1.87
171.0799 C12H11O1+ -3.21
171.1162 C13H15+ -3.76
173.0958 C12H13O1+ -1.74
173.1316 C13H17+ -5.18
175.1112 C12H15O1+ -3.16
175.1475 C13H19+ -3.7
177.1266 C12H17O1+ -4.55
180.0925 C14H12+ -4.81
181.0856 C10H13O3+ -1.78
183.1158 C14H15+ -5.7
185.0959 C13H13O1+ -1.09
185.1316 C14H17+ -4.84
187.111 C13H15O1+ -4.03
189.1266 C13H17O1+ -4.26
195.1156 C15H15+ -6.38
198.1038 C14H14O1+ -0.65
201.1256 C14H17O1+ -8.98
203.1424 C14H19O1+ -3.24
205.122 C13H17O2+ -1.54
213.1267 C15H17O1+ -3.31
219.1369 C14H19O2+ -4.87
231.137 C15H19O2+ -4.19
249.1474 C15H21O3+ -4.54
267.1584 C15H23O4+ -2.59
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
67.0542 32319.71484375 205
69.0335 11450.5927734375 72
69.0699 13929.0595703125 87
71.0491 10569.806640625 66
79.0542 40740.46875 259
81.0699 116939.0 745
83.0491 9908.7861328125 62
85.0284 16101.3720703125 101
91.0542 30360.48828125 192
93.0699 105693.8828125 673
95.0491 40365.9296875 256
95.0855 78790.3125 502
97.0648 52559.90625 334
97.1012 6002.92919921875 37
105.0699 156627.109375 999
107.0491 11587.7451171875 72
107.0855 121976.8125 777
109.0648 50111.58203125 318
109.1012 46678.69921875 297
111.0804 9883.5654296875 62
115.039 12508.5810546875 78
117.0699 19213.83203125 121
119.0855 79359.5859375 505
121.0648 93866.078125 598
121.1012 29525.091796875 187
123.0441 5109.7041015625 31
123.0804 34595.2109375 219
125.0597 19026.029296875 120
125.0961 10306.890625 64
127.0754 30982.169921875 196
129.0699 36530.953125 232
131.0855 60475.42578125 385
133.0648 20850.15625 132
133.1012 73362.3359375 467
135.0804 38073.76953125 242
135.1168 16857.37109375 106
137.0597 10889.107421875 68
137.0961 17114.119140625 108
142.0777 5273.9775390625 32
143.0855 105274.1171875 671
145.0648 9949.4208984375 62
145.1012 87888.265625 560
147.0804 31123.8125 197
147.1168 38946.9453125 247
149.0961 10285.015625 64
149.1325 25786.458984375 163
155.0855 21390.466796875 135
156.0934 16191.798828125 102
157.1012 77295.875 492
159.0804 14438.44921875 91
159.1168 138704.453125 884
161.0961 38152.45703125 242
161.1325 58290.79296875 371
163.0754 6072.98388671875 37
163.1118 14031.08203125 88
165.0699 5932.29248046875 36
165.1274 5589.7763671875 34
169.1012 26991.544921875 171
170.109 5737.79345703125 35
171.0804 13983.1337890625 88
171.1168 90301.4140625 575
173.0961 27682.7578125 175
173.1325 19311.76953125 122
175.1118 39947.8828125 254
175.1481 19996.771484375 126
177.1274 38109.0234375 242
180.0934 14413.37890625 91
181.0859 9064.9248046875 56
183.1168 17471.08203125 110
185.0961 9457.4267578125 59
185.1325 127322.125 811
187.1118 27978.927734375 177
189.1274 37700.5 239
195.1168 28976.125 184
198.1039 5990.69189453125 37
201.1274 34423.5 218
203.1431 56430.73828125 359
205.1223 13091.9599609375 82
213.1274 52209.39453125 332
219.138 24000.20703125 152
231.138 70661.7109375 450
249.1485 44269.95703125 281
267.1591 9083.751953125 56
//
