ACCESSION: EA015111
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; 60%; R=15000; [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 60 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  68.9971 1 C3HO2+ 68.9971 -0.23
  69.0335 1 C4H5O+ 69.0335 -0.16
  81.0336 1 C5H5O+ 81.0335 0.85
  83.0493 1 C5H7O+ 83.0491 2.03
  85.0284 1 C4H5O2+ 85.0284 -0.19
  95.0127 1 C5H3O2+ 95.0128 -0.38
  97.0283 1 C5H5O2+ 97.0284 -1.5
  105.0697 1 C8H9+ 105.0699 -1.97
  107.0491 1 C7H7O+ 107.0491 -0.67
  109.0283 1 C6H5O2+ 109.0284 -1.06
  111.044 1 C6H7O2+ 111.0441 -0.23
  113.0233 1 C5H5O3+ 113.0233 -0.36
  121.0281 1 C7H5O2+ 121.0284 -2.28
  121.0394 1 C6H5N2O+ 121.0396 -1.73
  123.0076 1 C6H3O3+ 123.0077 -0.49
  123.044 1 C7H7O2+ 123.0441 -0.05
  133.0647 1 C9H9O+ 133.0648 -0.61
  137.0232 1 C7H5O3+ 137.0233 -0.66
  137.0597 1 C8H9O2+ 137.0597 0.1
  139.0389 1 C7H7O3+ 139.039 -0.58
  151.0753 1 C9H11O2+ 151.0754 -0.64
  155.0339 1 C7H7O4+ 155.0339 -0.23
  161.06 1 C10H9O2+ 161.0597 1.64
  165.0182 1 C8H5O4+ 165.0182 -0.21
  179.0701 1 C10H11O3+ 179.0703 -0.73
  183.0286 1 C8H7O5+ 183.0288 -0.82
  185.0811 1 C9H13O4+ 185.0808 1.27
  207.0655 1 C11H11O4+ 207.0652 1.57
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  68.9971 33010.1 108
  69.0335 305336.3 999
  81.0336 5280.7 17
  83.0493 3133 10
  85.0284 13516.3 44
  95.0127 3416.6 11
  97.0283 3384.3 11
  105.0697 4130.6 13
  107.0491 3084.6 10
  109.0283 7626.4 24
  111.044 53402.6 174
  113.0233 9383 30
  121.0281 3758.8 12
  121.0394 2332.6 7
  123.0076 15550.2 50
  123.044 2915.5 9
  133.0647 6417.4 20
  137.0232 77879.9 254
  137.0597 10424.7 34
  139.0389 65184.1 213
  151.0753 7141.6 23
  155.0339 19779.8 64
  161.06 4066.4 13
  165.0182 54164.3 177
  179.0701 33871.9 110
  183.0286 13546.4 44
  185.0811 5510.2 18
  207.0655 8273.9 27
