ACCESSION: MSBNK-AAFC-AC000138
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE: 35; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.68
AC$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$SPLASH: splash10-03di-2900000000-b36e6b3fd94c3cf34511
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0702 C6H9+ 3.85
  83.0494 C5H7O1+ 3.06
  95.0857 C7H11+ 1.68
  97.0284 C5H5O2+ -0.04
  105.0699 C8H9+ 0.11
  107.0854 C8H11+ -1.31
  109.1011 C8H13+ -0.84
  111.0439 C6H7O2+ -1.4
  119.0853 C9H11+ -2.02
  121.1009 C9H13+ -2.41
  133.0643 C9H9O1+ -3.74
  133.1006 C10H13+ -4.45
  139.0384 C7H7O3+ -4.07
  147.0797 C10H11O1+ -5.1
  147.1162 C11H15+ -4.38
  149.0955 C10H13O1+ -4.04
  157.0489 C7H9O4+ -4.0
  161.1317 C12H17+ -4.94
  179.1059 C11H15O2+ -4.27
  189.1264 C13H17O1+ -5.32
  207.137 C13H19O2+ -4.67
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  81.0699 72929.5 34
  83.0491 259774.203125 125
  95.0855 91075.8984375 43
  97.0284 571945.3125 277
  105.0699 83897.90625 39
  107.0855 97531.1328125 46
  109.1012 68904.9921875 32
  111.0441 2052881.375 999
  119.0855 119306.828125 57
  121.1012 123967.15625 59
  133.0648 157178.53125 75
  133.1012 104432.3046875 49
  139.039 479762.09375 232
  147.0804 81369.9375 38
  147.1168 97989.0 46
  149.0961 90768.8125 43
  157.0495 669695.375 325
  161.1325 80325.09375 38
  179.1067 71391.9453125 33
  189.1274 81054.625 38
  207.138 67540.3046875 31
//