ACCESSION: MSBNK-Eawag-EA015111
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 60%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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-8900000000-a9a7cc629cd0edd11d25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9971 C3HO2+ 1 68.9971 -0.23
69.0335 C4H5O+ 1 69.0335 -0.16
81.0336 C5H5O+ 1 81.0335 0.85
83.0493 C5H7O+ 1 83.0491 2.03
85.0284 C4H5O2+ 1 85.0284 -0.19
95.0127 C5H3O2+ 1 95.0128 -0.38
97.0283 C5H5O2+ 1 97.0284 -1.5
105.0697 C8H9+ 1 105.0699 -1.97
107.0491 C7H7O+ 1 107.0491 -0.67
109.0283 C6H5O2+ 1 109.0284 -1.06
111.044 C6H7O2+ 1 111.0441 -0.23
113.0233 C5H5O3+ 1 113.0233 -0.36
121.0281 C7H5O2+ 1 121.0284 -2.28
121.0394 C6H5N2O+ 1 121.0396 -1.73
123.0076 C6H3O3+ 1 123.0077 -0.49
123.044 C7H7O2+ 1 123.0441 -0.05
133.0647 C9H9O+ 1 133.0648 -0.61
137.0232 C7H5O3+ 1 137.0233 -0.66
137.0597 C8H9O2+ 1 137.0597 0.1
139.0389 C7H7O3+ 1 139.039 -0.58
151.0753 C9H11O2+ 1 151.0754 -0.64
155.0339 C7H7O4+ 1 155.0339 -0.23
161.06 C10H9O2+ 1 161.0597 1.64
165.0182 C8H5O4+ 1 165.0182 -0.21
179.0701 C10H11O3+ 1 179.0703 -0.73
183.0286 C8H7O5+ 1 183.0288 -0.82
185.0811 C9H13O4+ 1 185.0808 1.27
207.0655 C11H11O4+ 1 207.0652 1.57
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
68.9971 33010.1 108
69.0335 305336.3 999
81.0336 5280.7 17
83.0493 3133 10
85.0284 13516.3 44
95.0127 3416.6 11
97.0283 3384.3 11
105.0697 4130.6 13
107.0491 3084.6 10
109.0283 7626.4 24
111.044 53402.6 174
113.0233 9383 30
121.0281 3758.8 12
121.0394 2332.6 7
123.0076 15550.2 50
123.044 2915.5 9
133.0647 6417.4 20
137.0232 77879.9 254
137.0597 10424.7 34
139.0389 65184.1 213
151.0753 7141.6 23
155.0339 19779.8 64
161.06 4066.4 13
165.0182 54164.3 177
179.0701 33871.9 110
183.0286 13546.4 44
185.0811 5510.2 18
207.0655 8273.9 27
//
