MassBank Record: AC000136

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Frequentin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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: 252.136159999999989622665452770888805389404296875
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$LINK: CAS 29119-03-7
CH$LINK: CHEMSPIDER 4574406
CH$LINK: INCHIKEY MHZVWXOKIRZLCJ-XZQMCIKJSA-N
CH$LINK: PUBCHEM CID:23748522

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1236
AC$CHROMATOGRAPHY: RETENTION_TIME 3.68
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a4i-0930000000-b70009249a1257a54cdb
PK$ANNOTATION: 97.0284 C5H5O2+ -0.04
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
//