ACCESSION: EA015106
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 0.27
  71.0128 1 C3H3O2+ 71.0128 0.76
  81.0335 1 C5H5O+ 81.0335 0.48
  83.0494 1 C5H7O+ 83.0491 3
  85.0284 1 C4H5O2+ 85.0284 0.05
  95.0129 1 C5H3O2+ 95.0128 1.1
  97.0284 1 C5H5O2+ 97.0284 -0.16
  99.0079 1 C4H3O3+ 99.0077 2.02
  105.0703 1 C8H9+ 105.0699 3.84
  107.049 1 C7H7O+ 107.0491 -1.04
  109.0284 1 C6H5O2+ 109.0284 -0.51
  109.0646 1 C7H9O+ 109.0648 -1.48
  111.044 1 C6H7O2+ 111.0441 -0.05
  113.0232 1 C5H5O3+ 113.0233 -0.8
  121.0282 1 C7H5O2+ 121.0284 -1.87
  123.0077 1 C6H3O3+ 123.0077 0.48
  123.0442 1 C7H7O2+ 123.0441 1.01
  133.0651 1 C9H9O+ 133.0648 2.39
  137.0234 1 C7H5O3+ 137.0233 0.29
  139.0391 1 C7H7O3+ 139.039 0.86
  155.0336 1 C7H7O4+ 155.0339 -1.52
  165.0186 1 C8H5O4+ 165.0182 2.21
  179.0704 1 C10H11O3+ 179.0703 0.61
  183.0289 1 C8H7O5+ 183.0288 0.49
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  68.9971 97993.7 275
  69.0335 355273.7 999
  71.0128 3117.7 8
  81.0335 18634.6 52
  83.0494 8851.4 24
  85.0284 40528.2 113
  95.0129 12516.3 35
  97.0284 5160 14
  99.0079 11681.2 32
  105.0703 6132.7 17
  107.049 6421.9 18
  109.0284 16604.2 46
  109.0646 2976.7 8
  111.044 81090.6 228
  113.0232 11352.8 31
  121.0282 6020 16
  123.0077 29688.5 83
  123.0442 9479.3 26
  133.0651 6519.5 18
  137.0234 77522.7 217
  139.0391 36554.2 102
  155.0336 16406.3 46
  165.0186 15274.6 42
  179.0704 6251.8 17
  183.0289 5629.3 15
