MassBank Record: AC000269

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Verrucarol; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: AC000269
RECORD_TITLE: Verrucarol; LC-ESI-ITFT; MS2; CE: 20; 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: 266.15181000000001176886144094169139862060546875
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$LINK: CAS 2198-92-7
CH$LINK: CHEMSPIDER 8214117
CH$LINK: INCHIKEY ZSRVBNXAPSQDFY-OJVARPOJSA-N
CH$LINK: KNAPSACK C00036239
CH$LINK: PUBCHEM CID:10038552

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 605
AC$CHROMATOGRAPHY: RETENTION_TIME 2.52
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 249.1475
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-00l2-0590000000-03e6b78b20bb9fc88f72
PK$ANNOTATION: 81.0702 C6H9+ 3.85
  109.0648 C7H9O1+ 0.02
  121.1012 C9H13+ 0.07
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  81.0699 59694.015625 81
  93.0699 36070.62109375 48
  95.0855 47715.234375 64
  97.0648 41669.69140625 56
  105.0699 89410.0546875 122
  107.0855 89433.921875 122
  109.0648 29011.306640625 39
  109.1012 51745.32421875 70
  119.0855 35677.1796875 48
  121.0648 47392.58984375 64
  121.1012 27765.9765625 37
  123.0804 27905.234375 37
  127.0754 69774.453125 95
  131.0855 29063.626953125 39
  133.1012 44029.05859375 59
  135.0804 40043.79296875 54
  137.0961 27300.875 36
  143.0855 45735.9453125 62
  145.1012 51741.9765625 70
  147.1168 25353.013671875 33
  157.1012 54053.44921875 73
  159.1168 146114.796875 200
  161.0961 35929.14453125 48
  161.1325 66475.7578125 90
  171.1168 75559.515625 103
  175.1118 28527.435546875 38
  175.1481 41784.92578125 56
  177.1274 55216.27734375 75
  185.1325 247254.703125 340
  187.1118 31245.9296875 42
  187.1481 29512.380859375 39
  189.1274 60033.3515625 81
  195.1168 58320.28515625 79
  201.1274 63649.96484375 86
  203.1431 251055.765625 345
  205.1223 34829.3828125 47
  213.1274 252297.609375 347
  219.138 142898.0625 196
  221.1536 29681.4296875 39
  231.138 553771.4375 763
  237.1485 36657.15625 49
  249.1485 724433.5 999
  267.1591 553672.6875 763
//