ACCESSION: MSBNK-Eawag-EA015003
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (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$SPLASH: splash10-00or-5790000000-cae060ebba3cf64b3bd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 0.56
83.0491 C5H7O+ 1 83.0491 -0.98
85.0283 C4H5O2+ 1 85.0284 -1.24
97.0287 C5H5O2+ 1 97.0284 3.44
107.0493 C7H7O+ 1 107.0491 1.58
111.044 C6H7O2+ 1 111.0441 -0.05
113.0233 C5H5O3+ 1 113.0233 -0.53
123.0075 C6H3O3+ 1 123.0077 -1.06
129.0548 C6H9O3+ 1 129.0546 1.24
137.0233 C7H5O3+ 1 137.0233 -0.3
139.039 C7H7O3+ 1 139.039 0
141.0182 C6H5O4+ 1 141.0182 0.11
151.0751 C9H11O2+ 1 151.0754 -1.96
155.0338 C7H7O4+ 1 155.0339 -0.42
157.0495 C7H9O4+ 1 157.0495 -0.22
159.0292 C6H7O5+ 1 159.0288 2.58
165.0182 C8H5O4+ 1 165.0182 0.03
179.0704 C10H11O3+ 1 179.0703 0.95
183.0288 C8H7O5+ 1 183.0288 0.22
197.0811 C10H13O4+ 1 197.0808 1.5
201.0393 C8H9O6+ 1 201.0394 -0.37
207.0651 C11H11O4+ 1 207.0652 -0.17
225.0755 C11H13O5+ 1 225.0757 -1.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
69.0335 6390329.9 624
83.0491 26390.1 2
85.0283 84883.6 8
97.0287 41200.5 4
107.0493 53893.3 5
111.044 2121993.6 207
113.0233 257293.9 25
123.0075 66001.8 6
129.0548 102167.9 9
137.0233 131978.8 12
139.039 740166.7 72
141.0182 311242.9 30
151.0751 37057.4 3
155.0338 37538.1 3
157.0495 1240389.2 121
159.0292 51473 5
165.0182 2009112.9 196
179.0704 363702.1 35
183.0288 1732774.8 169
197.0811 81286.4 7
201.0393 327568.3 32
207.0651 888466.3 86
225.0755 10218687.2 999
//
