ACCESSION: MSBNK-AAFC-AC000135
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE: 10; 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 21111719

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 10(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$FOCUSED_ION: BASE_PEAK 157.0488
MS$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$SPLASH: splash10-0a4i-0930000000-cec69d1f9f598bce04ba
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0494 C5H7O1+ 3.06
  95.0856 C7H11+ 0.63
  97.0284 C5H5O2+ -0.04
  97.1012 C7H13+ 0.08
  111.0439 C6H7O2+ -1.4
  121.101 C9H13+ -1.59
  123.1165 C9H15+ -2.79
  133.0643 C9H9O1+ -3.74
  133.1008 C10H13+ -2.95
  139.0384 C7H7O3+ -4.07
  147.1162 C11H15+ -4.38
  149.0953 C10H13O1+ -5.38
  157.0488 C7H9O4+ -4.64
  161.1317 C12H17+ -4.94
  171.116 C13H15+ -4.93
  175.1471 C13H19+ -5.98
  177.09 C11H13O2+ -5.71
  179.106 C11H15O2+ -3.71
  179.1421 C12H19O1+ -5.35
  189.1265 C13H17O1+ -4.79
  193.1216 C12H17O2+ -3.71
  207.1371 C13H19O2+ -4.19
  217.1214 C14H17O2+ -4.22
  235.1316 C14H19O3+ -5.44
  253.1422 C14H21O4+ -4.9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  83.0491 53320.734375 31
  95.0855 53762.84375 31
  97.0284 144802.8125 87
  97.1012 97569.75 58
  111.0441 571173.875 347
  121.1012 60954.7734375 36
  123.1168 54292.34375 32
  133.0648 114241.5390625 68
  133.1012 56997.47265625 33
  139.039 357709.6875 216
  147.1168 64978.2578125 38
  149.0961 59911.0546875 35
  157.0495 1641053.375 999
  161.1325 104094.7578125 62
  171.1168 61550.1875 36
  175.1481 53398.84765625 31
  177.091 67292.9375 40
  179.1067 80460.265625 48
  179.1431 62793.94921875 37
  189.1274 288850.4375 175
  193.1223 121774.0859375 73
  207.138 302830.71875 183
  217.1223 182507.65625 110
  217.1563 54064.25390625 31
  235.1329 188624.984375 113
  235.1681 119507.171875 71
  253.1434 669874.8125 407
//