ACCESSION: EA015103
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; 30%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 83439
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  69.0335 1 C4H5O+ 69.0335 -0.02
  111.0442 1 C6H7O2+ 111.0441 1.12
  137.0232 1 C7H5O3+ 137.0233 -1.17
  139.039 1 C7H7O3+ 139.039 0.07
  151.0752 1 C9H11O2+ 151.0754 -0.83
  157.0862 1 C8H13O3+ 157.0859 1.71
  165.0183 1 C8H5O4+ 165.0182 0.15
  179.0702 1 C10H11O3+ 179.0703 -0.28
  183.0288 1 C8H7O5+ 183.0288 -0.11
  185.0807 1 C9H13O4+ 185.0808 -0.62
  207.0652 1 C11H11O4+ 207.0652 0.17
  211.0595 1 C10H11O5+ 211.0601 -2.98
  225.0758 1 C11H13O5+ 225.0757 0.22
  225.1112 1 C12H17O4+ 225.1121 -4.07
  253.1069 1 C13H17O5+ 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
