ACCESSION: MSBNK-Eawag-EA015113
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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-9200000000-aa8a0afece58791f6be6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.02
68.9971 C3HO2+ 1 68.9971 -0.66
69.0335 C4H5O+ 1 69.0335 -0.45
71.0127 C3H3O2+ 1 71.0128 -0.36
79.0541 C6H7+ 1 79.0542 -1.1
81.0334 C5H5O+ 1 81.0335 -0.88
83.0491 C5H7O+ 1 83.0491 -0.86
85.0283 C4H5O2+ 1 85.0284 -0.77
91.0542 C7H7+ 1 91.0542 -0.73
93.0334 C6H5O+ 1 93.0335 -0.87
95.0127 C5H3O2+ 1 95.0128 -0.8
99.0076 C4H3O3+ 1 99.0077 -0.71
105.0698 C8H9+ 1 105.0699 -1.11
107.0489 C7H7O+ 1 107.0491 -1.88
109.0283 C6H5O2+ 1 109.0284 -0.88
111.044 C6H7O2+ 1 111.0441 -0.68
123.0076 C6H3O3+ 1 123.0077 -0.49
123.0439 C7H7O2+ 1 123.0441 -1.02
137.0232 C7H5O3+ 1 137.0233 -0.88
139.0388 C7H7O3+ 1 139.039 -1.15
155.0338 C7H7O4+ 1 155.0339 -0.42
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0385 3714.6 28
68.9971 70016.5 543
69.0335 128762.5 999
71.0127 4606.4 35
79.0541 2536.1 19
81.0334 10924.1 84
83.0491 3980.4 30
85.0283 17447.1 135
91.0542 2310.1 17
93.0334 2244.2 17
95.0127 14665 113
99.0076 9604.6 74
105.0698 2486.8 19
107.0489 3117.2 24
109.0283 5628.8 43
111.044 25526.5 198
123.0076 13394.8 103
123.0439 2051 15
137.0232 14055.5 109
139.0388 7666.5 59
155.0338 3130.4 24
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