ACCESSION: MSBNK-Eawag-EA015106
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-9500000000-8419d5c4fdb645fa6cdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9971 C3HO2+ 1 68.9971 -0.23
69.0335 C4H5O+ 1 69.0335 0.27
71.0128 C3H3O2+ 1 71.0128 0.76
81.0335 C5H5O+ 1 81.0335 0.48
83.0494 C5H7O+ 1 83.0491 3
85.0284 C4H5O2+ 1 85.0284 0.05
95.0129 C5H3O2+ 1 95.0128 1.1
97.0284 C5H5O2+ 1 97.0284 -0.16
99.0079 C4H3O3+ 1 99.0077 2.02
105.0703 C8H9+ 1 105.0699 3.84
107.049 C7H7O+ 1 107.0491 -1.04
109.0284 C6H5O2+ 1 109.0284 -0.51
109.0646 C7H9O+ 1 109.0648 -1.48
111.044 C6H7O2+ 1 111.0441 -0.05
113.0232 C5H5O3+ 1 113.0233 -0.8
121.0282 C7H5O2+ 1 121.0284 -1.87
123.0077 C6H3O3+ 1 123.0077 0.48
123.0442 C7H7O2+ 1 123.0441 1.01
133.0651 C9H9O+ 1 133.0648 2.39
137.0234 C7H5O3+ 1 137.0233 0.29
139.0391 C7H7O3+ 1 139.039 0.86
155.0336 C7H7O4+ 1 155.0339 -1.52
165.0186 C8H5O4+ 1 165.0182 2.21
179.0704 C10H11O3+ 1 179.0703 0.61
183.0289 C8H7O5+ 1 183.0288 0.49
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
68.9971 97993.7 275
69.0335 355273.7 999
71.0128 3117.7 8
81.0335 18634.6 52
83.0494 8851.4 24
85.0284 40528.2 113
95.0129 12516.3 35
97.0284 5160 14
99.0079 11681.2 32
105.0703 6132.7 17
107.049 6421.9 18
109.0284 16604.2 46
109.0646 2976.7 8
111.044 81090.6 228
113.0232 11352.8 31
121.0282 6020 16
123.0077 29688.5 83
123.0442 9479.3 26
133.0651 6519.5 18
137.0234 77522.7 217
139.0391 36554.2 102
155.0336 16406.3 46
165.0186 15274.6 42
179.0704 6251.8 17
183.0289 5629.3 15
//
