ACCESSION: MSBNK-Eawag-EA015001
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 35%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 225.0758
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0757
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$SPLASH: splash10-0a4i-1910000000-4e6eef2b6fe9419e0a6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0336 C4H5O+ 1 69.0335 1
  83.0494 C5H7O+ 1 83.0491 3.6
  97.0284 C5H5O2+ 1 97.0284 -0.37
  111.0441 C6H7O2+ 1 111.0441 0.49
  121.0284 C7H5O2+ 1 121.0284 -0.38
  129.0547 C6H9O3+ 1 129.0546 0.85
  137.0598 C8H9O2+ 1 137.0597 0.54
  139.039 C7H7O3+ 1 139.039 0.14
  153.0915 C9H13O2+ 1 153.091 3.23
  157.0496 C7H9O4+ 1 157.0495 0.09
  161.0602 C10H9O2+ 1 161.0597 2.82
  165.0183 C8H5O4+ 1 165.0182 0.7
  179.0704 C10H11O3+ 1 179.0703 0.83
  183.0289 C8H7O5+ 1 183.0288 0.49
  189.0542 C11H9O3+ 1 189.0546 -2.17
  197.081 C10H13O4+ 1 197.0808 0.94
  201.0396 C8H9O6+ 1 201.0394 0.97
  207.0653 C11H11O4+ 1 207.0652 0.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.0336 2278828.5 310
  83.0494 18328.1 2
  97.0284 97035.1 13
  111.0441 1199294.2 163
  121.0284 122851.4 16
  129.0547 190740.6 26
  137.0598 300610.3 41
  139.039 3677893.6 501
  153.0915 46010.5 6
  157.0496 7321780.9 999
  161.0602 33068.4 4
  165.0183 1076435 146
  179.0704 478489.3 65
  183.0289 2284568.4 311
  189.0542 46741.6 6
  197.081 290788.8 39
  201.0396 190914.8 26
  207.0653 2736039.5 373
//