ACCESSION: MSBNK-AAFC-AC000137
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, 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$NAME: Frequentin
CH$NAME: Frequentine
CH$NAME: 6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₄H₂₀O₄
CH$EXACT_MASS: 252.13616
CH$SMILES: CCC/C=C/C=C/[C@@H]1C[C@H]([C@H](C(=O)[C@H]1C=O)O)O
CH$IUPAC: InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1
CH$LINK: INCHIKEY MHZVWXOKIRZLCJ-XZQMCIKJSA-N
CH$LINK: CAS 29119-03-7
CH$LINK: PUBCHEM CID:23748522
CH$LINK: CHEMSPIDER 4574406

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$CHROMATOGRAPHY: RETENTION_TIME 3.68
AC$CHROMATOGRAPHY: NAPS_RTI 1236
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 111.0439
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1429
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$SPLASH: splash10-08fr-1900000000-633acc05efa493799cde
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0703 C6H9+ 5.08
  83.0494 C5H7O1+ 3.06
  93.0699 C7H9+ 0.13
  95.0856 C7H11+ 0.63
  97.0285 C5H5O2+ 0.99
  97.1012 C7H13+ 0.08
  105.0698 C8H9+ -0.84
  107.0491 C7H7O1+ -0.43
  107.0855 C8H11+ -0.37
  109.0647 C7H9O1+ -0.9
  109.1011 C8H13+ -0.84
  111.0439 C6H7O2+ -1.4
  119.0853 C9H11+ -2.02
  121.1009 C9H13+ -2.41
  123.1164 C9H15+ -3.61
  133.0642 C9H9O1+ -4.49
  133.1007 C10H13+ -3.7
  139.0384 C7H7O3+ -4.07
  147.0797 C10H11O1+ -5.1
  147.1162 C11H15+ -4.38
  149.0954 C10H13O1+ -4.71
  151.075 C9H11O2+ -2.38
  157.0488 C7H9O4+ -4.64
  161.1317 C12H17+ -4.94
  163.1109 C11H15O1+ -5.24
  175.1474 C13H19+ -4.27
  179.1058 C11H15O2+ -4.82
  189.1265 C13H17O1+ -4.79
  193.1216 C12H17O2+ -3.71
  207.1371 C13H19O2+ -4.19
  217.1214 C14H17O2+ -4.22
  253.1423 C14H21O4+ -4.5
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  81.0699 51920.02734375 32
  83.0491 145228.9375 93
  93.0699 56525.48828125 35
  95.0855 86336.8359375 55
  97.0284 442003.25 287
  97.1012 55961.8203125 35
  105.0699 55125.58984375 34
  107.0491 61593.390625 39
  107.0855 72269.3203125 46
  109.0648 56155.71875 35
  109.1012 51944.34765625 32
  111.0441 1532263.25 999
  119.0855 88328.2265625 56
  121.1012 127103.359375 81
  123.1168 66897.1171875 42
  133.0648 146486.21875 94
  133.1012 88743.828125 56
  139.039 504963.28125 328
  147.0804 71372.09375 45
  147.1168 92005.96875 59
  149.0961 87145.1796875 55
  151.0754 52858.87109375 33
  157.0495 1016868.25 662
  161.1325 96287.71875 61
  163.1118 53324.359375 33
  175.1481 63592.03515625 40
  179.1067 87606.65625 56
  189.1274 110158.7265625 70
  193.1223 71617.9140625 45
  207.138 113176.328125 72
  217.1223 72733.125 46
  235.168 51447.41796875 32
  253.1434 63427.31640625 40
//