ACCESSION: MSBNK-Eawag-EA015107
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-9200000000-05271bec9e1ad0a08a7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
68.997 C3HO2+ 1 68.9971 -0.95
69.0334 C4H5O+ 1 69.0335 -1.03
71.0126 C3H3O2+ 1 71.0128 -2.19
79.0541 C6H7+ 1 79.0542 -1.35
81.0334 C5H5O+ 1 81.0335 -0.76
83.0491 C5H7O+ 1 83.0491 -0.38
85.0284 C4H5O2+ 1 85.0284 -0.3
91.0544 C7H7+ 1 91.0542 2.12
93.0332 C6H5O+ 1 93.0335 -2.81
95.0126 C5H3O2+ 1 95.0128 -1.32
97.028 C5H5O2+ 1 97.0284 -4.39
99.0075 C4H3O3+ 1 99.0077 -1.72
105.0699 C8H9+ 1 105.0699 0.03
109.0285 C6H5O2+ 1 109.0284 0.86
111.0439 C6H7O2+ 1 111.0441 -1.04
121.0397 C6H5N2O+ 1 121.0396 0.83
123.0075 C6H3O3+ 1 123.0077 -1.79
123.0441 C7H7O2+ 1 123.0441 0.28
137.0234 C7H5O3+ 1 137.0233 0.36
139.0392 C7H7O3+ 1 139.039 1.72
155.0341 C7H7O4+ 1 155.0339 1.06
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0386 7274.8 31
68.997 124900.8 542
69.0334 229846.3 999
71.0126 8513.3 37
79.0541 4346 18
81.0334 17947.9 78
83.0491 8583.9 37
85.0284 33396 145
91.0544 4448.2 19
93.0332 5482.5 23
95.0126 22032.6 95
97.028 4915.5 21
99.0075 18958.7 82
105.0699 6200.2 26
109.0285 12383.6 53
111.0439 46432.7 201
121.0397 6617.8 28
123.0075 24664.9 107
123.0441 4953.6 21
137.0234 28128.9 122
139.0392 9007.5 39
155.0341 5290.9 22
//
