ACCESSION: MSBNK-Eawag-EA015012
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 75%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 225.0758
MS$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$SPLASH: splash10-029j-9600000000-395edc41e29d2aa6c704
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1.91
  53.0385 C4H5+ 1 53.0386 -1.07
  57.0336 C3H5O+ 1 57.0335 2.26
  65.0386 C5H5+ 1 65.0386 0.05
  67.0178 C4H3O+ 1 67.0178 -0.17
  67.0543 C5H7+ 1 67.0542 1.39
  68.9971 C3HO2+ 1 68.9971 0.35
  69.0335 C4H5O+ 1 69.0335 0.56
  71.0128 C3H3O2+ 1 71.0128 0.2
  79.0542 C6H7+ 1 79.0542 0.3
  81.0335 C5H5O+ 1 81.0335 -0.01
  81.0698 C6H9+ 1 81.0699 -0.45
  83.0491 C5H7O+ 1 83.0491 -0.26
  85.0284 C4H5O2+ 1 85.0284 0.05
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0335 C6H5O+ 1 93.0335 0.2
  93.0698 C7H9+ 1 93.0699 -1.04
  95.0128 C5H3O2+ 1 95.0128 0.15
  97.0284 C5H5O2+ 1 97.0284 0.04
  99.0077 C4H3O3+ 1 99.0077 0.1
  103.0542 C8H7+ 1 103.0542 0.13
  105.07 C8H9+ 1 105.0699 0.7
  107.0491 C7H7O+ 1 107.0491 0.08
  109.0284 C6H5O2+ 1 109.0284 -0.15
  109.0648 C7H9O+ 1 109.0648 -0.01
  111.044 C6H7O2+ 1 111.0441 -0.23
  113.0233 C5H5O3+ 1 113.0233 0
  115.0542 C9H7+ 1 115.0542 0.12
  119.0491 C8H7O+ 1 119.0491 -0.51
  121.0284 C7H5O2+ 1 121.0284 -0.46
  121.0396 C6H5N2O+ 1 121.0396 -0.16
  123.0077 C6H3O3+ 1 123.0077 0.08
  123.044 C7H7O2+ 1 123.0441 -0.54
  127.039 C6H7O3+ 1 127.039 0.39
  133.0647 C9H9O+ 1 133.0648 -0.46
  137.0233 C7H5O3+ 1 137.0233 0
  139.0389 C7H7O3+ 1 139.039 -0.15
  141.0182 C6H5O4+ 1 141.0182 -0.11
  151.0391 C8H7O3+ 1 151.039 0.79
  155.034 C7H7O4+ 1 155.0339 0.68
  157.0501 C7H9O4+ 1 157.0495 3.79
  159.0288 C6H7O5+ 1 159.0288 0.13
  161.0597 C10H9O2+ 1 161.0597 -0.22
  165.0183 C8H5O4+ 1 165.0182 0.21
  179.0701 C10H11O3+ 1 179.0703 -0.73
  183.0288 C8H7O5+ 1 183.0288 0.06
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0021 12984.8 7
  53.0385 8206.7 4
  57.0336 7225.3 4
  65.0386 19446.9 11
  67.0178 22038.6 12
  67.0543 12107.8 7
  68.9971 482112.3 281
  69.0335 1431668.4 835
  71.0128 234062.1 136
  79.0542 22692.3 13
  81.0335 143405.9 83
  81.0698 8231.3 4
  83.0491 69767.6 40
  85.0284 1712420.9 999
  91.0542 27830.9 16
  93.0335 25283.2 14
  93.0698 7968.3 4
  95.0128 331547.6 193
  97.0284 79703.8 46
  99.0077 658271.5 384
  103.0542 9819.8 5
  105.07 57122 33
  107.0491 206146 120
  109.0284 100825.9 58
  109.0648 12560 7
  111.044 1288970.1 751
  113.0233 645051.7 376
  115.0542 11274 6
  119.0491 13670.9 7
  121.0284 16604.4 9
  121.0396 33522.5 19
  123.0077 583360.8 340
  123.044 29724.2 17
  127.039 21170.5 12
  133.0647 46552.7 27
  137.0233 266177.9 155
  139.0389 22792.5 13
  141.0182 81703.4 47
  151.0391 9381.2 5
  155.034 70622.9 41
  157.0501 10171.2 5
  159.0288 18739.7 10
  161.0597 26179.5 15
  165.0183 114509.8 66
  179.0701 16674.2 9
  183.0288 45142.2 26
//