ACCESSION: MSBNK-Eawag-EA015055
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 150

CH$NAME: Trinexapac
CH$NAME: 4-[Cyclopropyl(hydroxy)methylene]-3,5-dioxocyclohexanecarboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂O₅
CH$EXACT_MASS: 224.0685
CH$SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
CH$IUPAC: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
CH$LINK: CAS 104273-73-6
CH$LINK: PUBCHEM CID:14371531
CH$LINK: INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N
CH$LINK: CHEMSPIDER 10469309

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 223.0619
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0612
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-004r-1910000000-baa35d8fb4a30f9d958f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0503 C5H7O- 1 83.0502 0.74
  95.0141 C5H3O2- 1 95.0139 2.5
  111.045 C6H7O2- 1 111.0452 -1.02
  125.0614 C7H9O2- 1 125.0608 4.69
  133.0653 C9H9O- 1 133.0659 -4.57
  135.0816 C9H11O- 1 135.0815 0.6
  161.0613 C10H9O2- 1 161.0608 3.02
  179.0716 C10H11O3- 1 179.0714 1.07
  205.0503 C11H9O4- 1 205.0506 -1.86
  223.061 C11H11O5- 1 223.0612 -0.97
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  83.0503 42415.3 346
  95.0141 20643.8 168
  111.045 32582.7 266
  125.0614 35494.7 289
  133.0653 17607.9 143
  135.0816 84254.6 688
  161.0613 30072.7 245
  179.0716 122286.4 999
  205.0503 27609.5 225
  223.061 19001.9 155
//