MassBank Record: AC000268

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Verrucarol; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: AC000268
RECORD_TITLE: Verrucarol; LC-ESI-ITFT; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE)
AC$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$SPLASH: splash10-015a-0490000000-f3a4bbe148516f3cd38a
PK$ANNOTATION: 81.0702 C6H9+ 3.85
  107.0855 C8H11+ -0.37
  109.1012 C8H13+ 0.07
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  81.0699 67968.6953125 74
  93.0699 45699.1328125 50
  95.0855 40120.35546875 43
  97.0648 41521.0546875 45
  105.0699 101210.3828125 112
  107.0855 92746.765625 102
  109.0648 29329.779296875 31
  109.1012 64853.1171875 71
  119.0855 35272.11328125 38
  121.0648 57655.6875 63
  123.0804 38966.359375 42
  127.0754 67979.015625 74
  133.1012 48056.61328125 52
  135.0804 46879.9375 51
  137.0961 29132.744140625 31
  143.0855 44329.11328125 48
  145.1012 55237.58984375 60
  157.1012 53351.703125 58
  159.1168 162941.0625 180
  161.0961 41281.23046875 45
  161.1325 62899.7109375 69
  171.1168 95155.140625 105
  173.0961 28850.197265625 31
  175.1118 38058.21484375 41
  175.1481 40926.08984375 44
  177.1274 46656.80859375 51
  185.1325 252462.9375 280
  187.1118 40762.59765625 44
  187.1481 47194.0078125 51
  189.1274 83969.96875 92
  195.1168 67805.046875 74
  201.1274 66240.796875 72
  203.1431 308518.09375 343
  205.1223 40138.35546875 43
  213.1274 282757.90625 314
  219.138 167893.109375 186
  231.138 657280.125 732
  237.1485 46682.78125 51
  249.1485 895590.25 999
  267.1591 767493.875 855
//