ACCESSION: MSBNK-Eawag-EA015103
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 151

CH$NAME: Trinexapac-ethyl
CH$NAME: 4-[cyclopropyl(hydroxy)methylene]-3,5-diketo-cyclohexanecarboxylic acid ethyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆O₅
CH$EXACT_MASS: 252.0992
CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
CH$LINK: CAS 95266-40-3
CH$LINK: PUBCHEM CID:92421
CH$LINK: INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N
CH$LINK: CHEMSPIDER 83439
CH$LINK: COMPTOX DTXSID9032535

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 253.1073
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0ldr-4790000000-e5b8cb108d3576fa8e5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0335 C4H5O+ 1 69.0335 -0.02
  111.0442 C6H7O2+ 1 111.0441 1.12
  137.0232 C7H5O3+ 1 137.0233 -1.17
  139.039 C7H7O3+ 1 139.039 0.07
  151.0752 C9H11O2+ 1 151.0754 -0.83
  157.0862 C8H13O3+ 1 157.0859 1.71
  165.0183 C8H5O4+ 1 165.0182 0.15
  179.0702 C10H11O3+ 1 179.0703 -0.28
  183.0288 C8H7O5+ 1 183.0288 -0.11
  185.0807 C9H13O4+ 1 185.0808 -0.62
  207.0652 C11H11O4+ 1 207.0652 0.17
  211.0595 C10H11O5+ 1 211.0601 -2.98
  225.0758 C11H13O5+ 1 225.0757 0.22
  225.1112 C12H17O4+ 1 225.1121 -4.07
  253.1069 C13H17O5+ 1 253.1071 -0.55
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.0335 497490.3 820
  111.0442 42006.5 69
  137.0232 24497.5 40
  139.039 198017.3 326
  151.0752 7212.2 11
  157.0862 7320.8 12
  165.0183 161370.3 266
  179.0702 117872.3 194
  183.0288 40394.1 66
  185.0807 295515.3 487
  207.0652 605631.9 999
  211.0595 10162.3 16
  225.0758 12070.2 19
  225.1112 3407.5 5
  253.1069 397614.1 655
//