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MassBank Record: MSBNK-AAFC-AC000271

Verrucarol; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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