ACCESSION: MSBNK-Eawag-EA015061
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 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 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$SPLASH: splash10-004r-1900000000-4581a274b45407cbc1a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0504 C5H7O- 1 83.0502 2.31
  93.0347 C6H5O- 1 93.0346 1.41
  95.0141 C5H3O2- 1 95.0139 3.02
  111.045 C6H7O2- 1 111.0452 -1.02
  125.061 C7H9O2- 1 125.0608 1.41
  133.0659 C9H9O- 1 133.0659 0.46
  135.0815 C9H11O- 1 135.0815 0.01
  161.0608 C10H9O2- 1 161.0608 -0.33
  163.0402 C9H7O3- 1 163.0401 1
  179.0716 C10H11O3- 1 179.0714 1.02
  205.0507 C11H9O4- 1 205.0506 0.18
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  83.0504 28491 253
  93.0347 9990.1 89
  95.0141 13522.2 120
  111.045 14900.9 132
  125.061 31885.9 284
  133.0659 17292.9 154
  135.0815 85906.5 765
  161.0608 32860.2 292
  163.0402 13265.2 118
  179.0716 112106.9 999
  205.0507 27416.4 244
//