ACCESSION: MSBNK-AAFC-AC000139
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$SPLASH: splash10-03di-3900000000-985629fe6fac69cda91f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  81.0703 C6H9+ 5.08
  83.0494 C5H7O1+ 3.06
  93.07 C7H9+ 1.2
  95.0856 C7H11+ 0.63
  97.0285 C5H5O2+ 0.99
  105.0699 C8H9+ 0.11
  107.0491 C7H7O1+ -0.43
  107.0855 C8H11+ -0.37
  109.0648 C7H9O1+ 0.02
  109.1011 C8H13+ -0.84
  111.0439 C6H7O2+ -1.4
  119.0852 C9H11+ -2.86
  121.1009 C9H13+ -2.41
  133.0643 C9H9O1+ -3.74
  133.1007 C10H13+ -3.7
  139.0384 C7H7O3+ -4.07
  147.1162 C11H15+ -4.38
  157.0489 C7H9O4+ -4.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0542 70165.546875 37
  81.0699 72402.96875 38
  83.0491 323247.0 175
  93.0699 70532.0 37
  95.0855 87601.1953125 46
  97.0284 490236.78125 267
  105.0699 74490.6484375 39
  107.0491 70915.9765625 37
  107.0855 88670.6171875 47
  109.0648 58721.203125 31
  109.1012 65275.515625 34
  111.0441 1827089.0 999
  119.0855 111205.1875 59
  121.1012 120892.9140625 65
  133.0648 119679.484375 64
  133.1012 83965.5859375 44
  139.039 288861.21875 157
  147.1168 68706.4140625 36
  157.0495 277771.375 151
//