ACCESSION: EA015107
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; 90%; 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 90 % (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)}
  65.0386 1 C5H5+ 65.0386 -0.1
  68.997 1 C3HO2+ 68.9971 -0.95
  69.0334 1 C4H5O+ 69.0335 -1.03
  71.0126 1 C3H3O2+ 71.0128 -2.19
  79.0541 1 C6H7+ 79.0542 -1.35
  81.0334 1 C5H5O+ 81.0335 -0.76
  83.0491 1 C5H7O+ 83.0491 -0.38
  85.0284 1 C4H5O2+ 85.0284 -0.3
  91.0544 1 C7H7+ 91.0542 2.12
  93.0332 1 C6H5O+ 93.0335 -2.81
  95.0126 1 C5H3O2+ 95.0128 -1.32
  97.028 1 C5H5O2+ 97.0284 -4.39
  99.0075 1 C4H3O3+ 99.0077 -1.72
  105.0699 1 C8H9+ 105.0699 0.03
  109.0285 1 C6H5O2+ 109.0284 0.86
  111.0439 1 C6H7O2+ 111.0441 -1.04
  121.0397 1 C6H5N2O+ 121.0396 0.83
  123.0075 1 C6H3O3+ 123.0077 -1.79
  123.0441 1 C7H7O2+ 123.0441 0.28
  137.0234 1 C7H5O3+ 137.0233 0.36
  139.0392 1 C7H7O3+ 139.039 1.72
  155.0341 1 C7H7O4+ 155.0339 1.06
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0386 7274.8 31
  68.997 124900.8 542
  69.0334 229846.3 999
  71.0126 8513.3 37
  79.0541 4346 18
  81.0334 17947.9 78
  83.0491 8583.9 37
  85.0284 33396 145
  91.0544 4448.2 19
  93.0332 5482.5 23
  95.0126 22032.6 95
  97.028 4915.5 21
  99.0075 18958.7 82
  105.0699 6200.2 26
  109.0285 12383.6 53
  111.0439 46432.7 201
  121.0397 6617.8 28
  123.0075 24664.9 107
  123.0441 4953.6 21
  137.0234 28128.9 122
  139.0392 9007.5 39
  155.0341 5290.9 22
