ACCESSION: MSBNK-Eawag-EA015051
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 223.0619
MS$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$SPLASH: splash10-000i-0900000000-b059921eb9017ec32de4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0505 C5H7O- 1 83.0502 3.15
  93.0348 C6H5O- 1 93.0346 2.17
  95.014 C5H3O2- 1 95.0139 1.65
  107.0504 C7H7O- 1 107.0502 1.7
  109.0296 C6H5O2- 1 109.0295 1.26
  125.061 C7H9O2- 1 125.0608 1.65
  133.066 C9H9O- 1 133.0659 1.14
  135.0821 C9H11O- 1 135.0815 3.79
  137.0246 C7H5O3- 1 137.0244 1.33
  161.0613 C10H9O2- 1 161.0608 3.15
  179.0717 C10H11O3- 1 179.0714 1.74
  205.0508 C11H9O4- 1 205.0506 0.92
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  83.0505 90579.1 15
  85.0297 102330.0682 17
  93.0348 45951.9 7
  95.014 349514.7 60
  106.0425 172228.7953 29
  107.0504 1004877.3 174
  109.0296 70543.2 12
  120.0583 151400.4796 26
  125.061 187329.5 32
  133.066 117625.2 20
  135.0821 5765678.2 999
  137.0246 1130985.6 195
  161.0613 73615.2 12
  179.0717 2339759.6 405
  205.0508 1181970 204
//