ACCESSION: MSBNK-Eawag-EA015109
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 15000
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$SPLASH: splash10-0ldr-4790000000-c6d0f7f0b31d0c23cb1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0335 C4H5O+ 1 69.0335 0.13
  111.0441 C6H7O2+ 1 111.0441 0.22
  137.0234 C7H5O3+ 1 137.0233 0.36
  137.0595 C8H9O2+ 1 137.0597 -1.43
  139.0389 C7H7O3+ 1 139.039 -0.15
  151.0756 C9H11O2+ 1 151.0754 1.75
  157.0858 C8H13O3+ 1 157.0859 -0.83
  165.0182 C8H5O4+ 1 165.0182 -0.33
  179.0702 C10H11O3+ 1 179.0703 -0.28
  183.0287 C8H7O5+ 1 183.0288 -0.54
  185.0808 C9H13O4+ 1 185.0808 -0.19
  207.0652 C11H11O4+ 1 207.0652 0.07
  211.0597 C10H11O5+ 1 211.0601 -1.99
  225.0761 C11H13O5+ 1 225.0757 1.73
  225.1129 C12H17O4+ 1 225.1121 3.22
  253.107 C13H17O5+ 1 253.1071 -0.28
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0335 320605.7 821
  111.0441 21906.9 56
  137.0234 17147.3 43
  137.0595 2347.5 6
  139.0389 121561.8 311
  151.0756 3840.6 9
  157.0858 2249.7 5
  165.0182 109541.8 280
  179.0702 77202.1 197
  183.0287 25582.7 65
  185.0808 176903.6 453
  207.0652 389651.5 999
  211.0597 6525 16
  225.0761 6654.8 17
  225.1129 3985 10
  253.107 250840.2 643
//