ACCESSION: MSBNK-AAFC-AC000136
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$SPLASH: splash10-0a4i-0930000000-b70009249a1257a54cdb
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  97.0284 C5H5O2+ -0.04
  97.1013 C7H13+ 1.11
  111.0439 C6H7O2+ -1.4
  121.1008 C9H13+ -3.24
  133.0642 C9H9O1+ -4.49
  133.1006 C10H13+ -4.45
  139.0384 C7H7O3+ -4.07
  147.0796 C10H11O1+ -5.78
  147.1163 C11H15+ -3.7
  149.0955 C10H13O1+ -4.04
  151.0747 C9H11O2+ -4.37
  157.0488 C7H9O4+ -4.64
  161.1317 C12H17+ -4.94
  175.1476 C13H19+ -3.13
  177.0901 C11H13O2+ -5.15
  179.1059 C11H15O2+ -4.27
  179.1422 C12H19O1+ -4.79
  189.1265 C13H17O1+ -4.79
  193.1216 C12H17O2+ -3.71
  207.1371 C13H19O2+ -4.19
  217.1213 C14H17O2+ -4.68
  235.1319 C14H19O3+ -4.16
  253.1424 C14H21O4+ -4.11
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  97.0284 148019.5625 97
  97.1012 87124.4765625 56
  111.0441 502172.5625 332
  121.1012 51914.90234375 33
  133.0648 114831.015625 75
  133.1012 55250.67578125 35
  139.039 331181.15625 218
  147.0804 49188.4609375 31
  147.1168 69806.65625 45
  149.0961 52422.4921875 33
  151.0754 52285.2734375 33
  157.0495 1505677.25 999
  161.1325 99474.5234375 65
  175.1481 49795.84375 32
  177.091 66550.9921875 43
  179.1067 72656.5 47
  179.1431 54231.46875 35
  189.1274 248233.296875 163
  193.1223 109716.5234375 71
  207.138 282854.84375 186
  217.1223 174068.75 114
  235.1329 158105.5625 104
  235.1679 102305.4921875 66
  253.1434 602308.0625 399
//