ACCESSION: MSBNK-Eawag-EA015112
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-9500000000-6c32e069057efc19ffad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.05
68.9971 C3HO2+ 1 68.9971 -0.37
69.0335 C4H5O+ 1 69.0335 -0.02
71.0127 C3H3O2+ 1 71.0128 -0.22
81.0336 C5H5O+ 1 81.0335 0.73
83.049 C5H7O+ 1 83.0491 -1.1
85.0284 C4H5O2+ 1 85.0284 -0.19
95.0127 C5H3O2+ 1 95.0128 -0.38
97.0285 C5H5O2+ 1 97.0284 1.38
99.0077 C4H3O3+ 1 99.0077 0.4
105.0697 C8H9+ 1 105.0699 -1.87
107.0491 C7H7O+ 1 107.0491 -0.48
109.0285 C6H5O2+ 1 109.0284 0.77
111.044 C6H7O2+ 1 111.0441 -0.23
113.0234 C5H5O3+ 1 113.0233 0.79
123.0076 C6H3O3+ 1 123.0077 -0.41
123.0441 C7H7O2+ 1 123.0441 0.6
133.0649 C9H9O+ 1 133.0648 1.04
137.0232 C7H5O3+ 1 137.0233 -0.73
137.0597 C8H9O2+ 1 137.0597 0.03
139.039 C7H7O3+ 1 139.039 0.14
151.0758 C9H11O2+ 1 151.0754 3.07
155.034 C7H7O4+ 1 155.0339 0.48
165.0182 C8H5O4+ 1 165.0182 0.03
179.07 C10H11O3+ 1 179.0703 -1.51
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0387 2684.9 12
68.9971 61068.1 288
69.0335 211158.1 999
71.0127 4127.8 19
81.0336 10015.6 47
83.049 7386.6 34
85.0284 22041.7 104
95.0127 11297.7 53
97.0285 3052.9 14
99.0077 6273.8 29
105.0697 3468.6 16
107.0491 2411.9 11
109.0285 8626.1 40
111.044 47508.5 224
113.0234 6904.9 32
123.0076 23061 109
123.0441 4183.4 19
133.0649 3165.3 14
137.0232 43522.4 205
137.0597 4344.4 20
139.039 20268.2 95
151.0758 3382.3 16
155.034 7644.3 36
165.0182 11766.9 55
179.07 4892.8 23
//
