ACCESSION: MSBNK-Eawag-EA015110
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-5910000000-6d0749cbaf11828ddc14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 0.27
83.049 C5H7O+ 1 83.0491 -1.1
85.0283 C4H5O2+ 1 85.0284 -1.24
109.0284 C6H5O2+ 1 109.0284 0.13
111.044 C6H7O2+ 1 111.0441 -0.05
113.0233 C5H5O3+ 1 113.0233 0
123.0077 C6H3O3+ 1 123.0077 -0.08
123.0442 C7H7O2+ 1 123.0441 0.76
133.0648 C9H9O+ 1 133.0648 -0.01
137.0233 C7H5O3+ 1 137.0233 -0.08
137.0598 C8H9O2+ 1 137.0597 0.83
139.039 C7H7O3+ 1 139.039 -0.08
141.0183 C6H5O4+ 1 141.0182 0.46
151.0753 C9H11O2+ 1 151.0754 -0.24
155.0341 C7H7O4+ 1 155.0339 1.32
161.0598 C10H9O2+ 1 161.0597 0.58
165.0183 C8H5O4+ 1 165.0182 0.21
179.0702 C10H11O3+ 1 179.0703 -0.34
183.0288 C8H7O5+ 1 183.0288 0.11
185.0807 C9H13O4+ 1 185.0808 -0.46
207.0652 C11H11O4+ 1 207.0652 0.12
225.0762 C11H13O5+ 1 225.0757 2.04
253.1069 C13H17O5+ 1 253.1071 -0.75
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
69.0335 357971.7 999
83.049 4143.1 11
85.0283 4079.9 11
109.0284 8260.6 23
111.044 52989.4 147
113.0233 4638 12
123.0077 7540.5 21
123.0442 3350.6 9
133.0648 2638.4 7
137.0233 60164.7 167
137.0598 11716.6 32
139.039 120590.7 336
141.0183 3535.8 9
151.0753 12909.6 36
155.0341 7447.5 20
161.0598 3979.1 11
165.0183 147282.9 411
179.0702 90258.9 251
183.0288 38031.1 106
185.0807 38373.5 107
207.0652 108062.9 301
225.0762 2909.6 8
253.1069 14207.2 39
//
