ACCESSION: MSBNK-Eawag-EA015104
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 45%; 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 151
CH$NAME: Trinexapac-ethyl
CH$NAME: 4-[cyclopropyl(hydroxy)methylene]-3,5-diketo-cyclohexanecarboxylic acid ethyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16O5
CH$EXACT_MASS: 252.0992
CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
CH$LINK: CAS
95266-40-3
CH$LINK: PUBCHEM
CID:92421
CH$LINK: INCHIKEY
RVKCCVTVZORVGD-QXMHVHEDSA-N
CH$LINK: CHEMSPIDER
83439
CH$LINK: COMPTOX
DTXSID9032535
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.1073
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1071
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: splash10-014i-4910000000-7a2311d40befb1ca718e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 -0.31
81.0336 C5H5O+ 1 81.0335 0.85
83.0493 C5H7O+ 1 83.0491 1.43
85.0285 C4H5O2+ 1 85.0284 0.99
97.0286 C5H5O2+ 1 97.0284 1.59
109.0284 C6H5O2+ 1 109.0284 0.22
111.044 C6H7O2+ 1 111.0441 -0.41
113.0232 C5H5O3+ 1 113.0233 -0.98
121.0282 C7H5O2+ 1 121.0284 -1.7
123.0074 C6H3O3+ 1 123.0077 -2.6
137.0233 C7H5O3+ 1 137.0233 -0.37
137.0598 C8H9O2+ 1 137.0597 0.39
139.0389 C7H7O3+ 1 139.039 -0.36
141.0184 C6H5O4+ 1 141.0182 0.96
151.0753 C9H11O2+ 1 151.0754 -0.7
155.034 C7H7O4+ 1 155.0339 0.48
161.0591 C10H9O2+ 1 161.0597 -3.45
165.0182 C8H5O4+ 1 165.0182 -0.45
179.0701 C10H11O3+ 1 179.0703 -0.73
183.0287 C8H7O5+ 1 183.0288 -0.71
185.0806 C9H13O4+ 1 185.0808 -1.11
207.065 C11H11O4+ 1 207.0652 -1.14
225.076 C11H13O5+ 1 225.0757 1.29
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
69.0335 526800.7 999
81.0336 3082.5 5
83.0493 5229.8 9
85.0285 6621 12
97.0286 3659.1 6
109.0284 10437.3 19
111.044 86809.1 164
113.0232 6724 12
121.0282 3312.8 6
123.0074 11476.5 21
137.0233 104207.5 197
137.0598 16876.1 32
139.0389 180502.7 342
141.0184 4729.6 8
151.0753 21610.7 40
155.034 18930.8 35
161.0591 6862.5 13
165.0182 249993.8 474
179.0701 149738.4 283
183.0287 58737.7 111
185.0806 71111.8 134
207.065 157931.9 299
225.076 4158.1 7
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