ACCESSION: MSBNK-Eawag-EA015009
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 30%; 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 150
CH$NAME: Trinexapac
CH$NAME: 4-[Cyclopropyl(hydroxy)methylene]-3,5-dioxocyclohexanecarboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12O5
CH$EXACT_MASS: 224.0685
CH$SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
CH$IUPAC: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
CH$LINK: CAS
104273-73-6
CH$LINK: PUBCHEM
CID:14371531
CH$LINK: INCHIKEY
DFFWZNDCNBOKDI-KTKRTIGZSA-N
CH$LINK: CHEMSPIDER
10469309
AC$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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 225.0758
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0757
MS$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$SPLASH: splash10-00or-5790000000-86f2bef1f9d4a746d766
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 0.42
83.0489 C5H7O+ 1 83.0491 -3.51
85.0284 C4H5O2+ 1 85.0284 -0.54
93.0697 C7H9+ 1 93.0699 -1.68
97.0284 C5H5O2+ 1 97.0284 0.04
107.0492 C7H7O+ 1 107.0491 0.83
111.044 C6H7O2+ 1 111.0441 -0.23
113.0233 C5H5O3+ 1 113.0233 0.08
121.0284 C7H5O2+ 1 121.0284 -0.05
123.0076 C6H3O3+ 1 123.0077 -0.49
129.0547 C6H9O3+ 1 129.0546 0.54
133.0648 C9H9O+ 1 133.0648 -0.01
137.0233 C7H5O3+ 1 137.0233 0.22
137.0595 C8H9O2+ 1 137.0597 -1.58
139.039 C7H7O3+ 1 139.039 0.07
141.0181 C6H5O4+ 1 141.0182 -0.75
151.0754 C9H11O2+ 1 151.0754 0.49
155.0338 C7H7O4+ 1 155.0339 -0.36
157.0495 C7H9O4+ 1 157.0495 -0.03
159.0288 C6H7O5+ 1 159.0288 0.06
161.0593 C10H9O2+ 1 161.0597 -2.33
165.0182 C8H5O4+ 1 165.0182 0.03
179.0703 C10H11O3+ 1 179.0703 -0.06
183.0288 C8H7O5+ 1 183.0288 -0.16
189.0552 C11H9O3+ 1 189.0546 3.06
197.0806 C10H13O4+ 1 197.0808 -1.19
201.0393 C8H9O6+ 1 201.0394 -0.42
207.0652 C11H11O4+ 1 207.0652 -0.03
225.0758 C11H13O5+ 1 225.0757 0.09
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
69.0335 4576492.5 662
83.0489 13803.3 1
85.0284 61169.4 8
93.0697 8929.3 1
97.0284 27249.4 3
107.0492 36671.7 5
111.044 1477418.8 213
113.0233 185892.6 26
121.0284 11530.5 1
123.0076 45703.7 6
129.0547 82243.7 11
133.0648 8202.7 1
137.0233 80325.9 11
137.0595 16958.5 2
139.039 474838.3 68
141.0181 179011.4 25
151.0754 21655.8 3
155.0338 48898.1 7
157.0495 894943.8 129
159.0288 26479.8 3
161.0593 21840.1 3
165.0182 1471144.9 212
179.0703 221173.6 32
183.0288 1127057.3 163
189.0552 9363.4 1
197.0806 43842.3 6
201.0393 223851.7 32
207.0652 564816.1 81
225.0758 6901104 999
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