ACCESSION: MSBNK-Eawag-EA015060
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00bi-0930000000-e40320e4840c3d8a303c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0503 C5H7O- 1 83.0502 1.34
  95.0138 C5H3O2- 1 95.0139 -0.87
  107.0503 C7H7O- 1 107.0502 0.67
  109.0299 C6H5O2- 1 109.0295 3.64
  111.0453 C6H7O2- 1 111.0452 1.59
  125.0608 C7H9O2- 1 125.0608 -0.18
  133.066 C9H9O- 1 133.0659 0.91
  135.0815 C9H11O- 1 135.0815 -0.29
  137.0244 C7H5O3- 1 137.0244 0.09
  161.0609 C10H9O2- 1 161.0608 0.42
  179.0714 C10H11O3- 1 179.0714 0.4
  205.0506 C11H9O4- 1 205.0506 -0.16
  223.0616 C11H11O5- 1 223.0612 1.9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  83.0503 46776.3 198
  95.0138 13282.9 56
  107.0503 17948.9 76
  109.0299 11716.6 49
  111.0453 15923.3 67
  125.0608 53537.1 226
  133.066 17055.3 72
  135.0815 215326.3 912
  137.0244 11699.3 49
  161.0609 32328.9 136
  179.0714 235796.5 999
  205.0506 102995.8 436
  223.0616 148174.3 627
//