ACCESSION: EA015105
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  68.9971 1 C3HO2+ 68.9971 -0.23
  69.0335 1 C4H5O+ 69.0335 -0.16
  71.0126 1 C3H3O2+ 71.0128 -1.77
  81.0334 1 C5H5O+ 81.0335 -0.88
  83.0491 1 C5H7O+ 83.0491 -0.14
  85.0284 1 C4H5O2+ 85.0284 -0.66
  95.0126 1 C5H3O2+ 95.0128 -1.32
  97.0282 1 C5H5O2+ 97.0284 -1.71
  99.0081 1 C4H3O3+ 99.0077 4.44
  105.0697 1 C8H9+ 105.0699 -1.68
  107.0494 1 C7H7O+ 107.0491 2.14
  109.0284 1 C6H5O2+ 109.0284 0.13
  109.0647 1 C7H9O+ 109.0648 -1.02
  111.044 1 C6H7O2+ 111.0441 -0.5
  113.0235 1 C5H5O3+ 113.0233 1.77
  121.0285 1 C7H5O2+ 121.0284 0.94
  121.0399 1 C6H5N2O+ 121.0396 1.91
  123.0077 1 C6H3O3+ 123.0077 0.48
  123.0438 1 C7H7O2+ 123.0441 -2.16
  133.0651 1 C9H9O+ 133.0648 1.94
  137.0233 1 C7H5O3+ 137.0233 -0.44
  137.06 1 C8H9O2+ 137.0597 1.85
  139.0389 1 C7H7O3+ 139.039 -0.29
  141.0178 1 C6H5O4+ 141.0182 -3.01
  151.0756 1 C9H11O2+ 151.0754 1.75
  155.0337 1 C7H7O4+ 155.0339 -1.45
  161.0594 1 C10H9O2+ 161.0597 -2.02
  165.0183 1 C8H5O4+ 165.0182 0.33
  179.0703 1 C10H11O3+ 179.0703 0.16
  183.0288 1 C8H7O5+ 183.0288 0.06
  185.0809 1 C9H13O4+ 185.0808 0.57
  207.0659 1 C11H11O4+ 207.0652 3.31
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  68.9971 52158.9 110
  69.0335 471879.4 999
  71.0126 2735.6 5
  81.0334 7807.1 16
  83.0491 8640.5 18
  85.0284 22931.2 48
  95.0126 6532.6 13
  97.0282 4603.1 9
  99.0081 2932 6
  105.0697 6998.9 14
  107.0494 5613.7 11
  109.0284 20666.3 43
  109.0647 2992.3 6
  111.044 97884.9 207
  113.0235 12247.2 25
  121.0285 4844.8 10
  121.0399 4156 8
  123.0077 22261.6 47
  123.0438 4869.9 10
  133.0651 9938.5 21
  137.0233 124442 263
  137.06 9661.3 20
  139.0389 107676.5 227
  141.0178 4773.8 10
  151.0756 13106.8 27
  155.0337 26658.4 56
  161.0594 6802.1 14
  165.0183 95566.9 202
  179.0703 48600.1 102
  183.0288 22608.1 47
  185.0809 9383.7 19
  207.0659 16521.5 34
