ACCESSION: MSBNK-Eawag-EA015004
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 45%; 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 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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.9 min
AC$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$SPLASH: splash10-02t9-4900000000-ab722baa4bcc4014a0f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 0.71
71.0128 C3H3O2+ 1 71.0128 0.06
79.0543 C6H7+ 1 79.0542 1.43
81.0334 C5H5O+ 1 81.0335 -0.88
81.0699 C6H9+ 1 81.0699 -0.21
83.0493 C5H7O+ 1 83.0491 1.55
85.0284 C4H5O2+ 1 85.0284 0.4
93.0336 C6H5O+ 1 93.0335 1.06
95.0128 C5H3O2+ 1 95.0128 0.89
97.0284 C5H5O2+ 1 97.0284 0.04
99.0077 C4H3O3+ 1 99.0077 0.7
107.0492 C7H7O+ 1 107.0491 0.18
109.0285 C6H5O2+ 1 109.0284 0.5
109.065 C7H9O+ 1 109.0648 2
111.0441 C6H7O2+ 1 111.0441 0.04
113.0234 C5H5O3+ 1 113.0233 0.53
121.0284 C7H5O2+ 1 121.0284 -0.13
121.0393 C6H5N2O+ 1 121.0396 -3.13
123.0077 C6H3O3+ 1 123.0077 0.24
123.0442 C7H7O2+ 1 123.0441 0.85
129.0547 C6H9O3+ 1 129.0546 0.31
133.0646 C9H9O+ 1 133.0648 -1.66
137.0234 C7H5O3+ 1 137.0233 0.58
137.0601 C8H9O2+ 1 137.0597 3.02
139.039 C7H7O3+ 1 139.039 0.21
141.0183 C6H5O4+ 1 141.0182 0.39
151.0753 C9H11O2+ 1 151.0754 -0.57
155.034 C7H7O4+ 1 155.0339 0.87
157.0496 C7H9O4+ 1 157.0495 0.29
159.0288 C6H7O5+ 1 159.0288 0
161.0594 C10H9O2+ 1 161.0597 -1.59
165.0183 C8H5O4+ 1 165.0182 0.27
179.0704 C10H11O3+ 1 179.0703 0.78
183.0289 C8H7O5+ 1 183.0288 0.44
197.0445 C9H9O5+ 1 197.0444 0.51
197.0809 C10H13O4+ 1 197.0808 0.13
201.0392 C8H9O6+ 1 201.0394 -0.87
207.0651 C11H11O4+ 1 207.0652 -0.22
225.0769 C11H13O5+ 1 225.0757 4.89
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
69.0335 5088277.4 999
71.0128 53674.4 10
79.0543 12915.2 2
81.0334 14015.6 2
81.0699 13198.2 2
83.0493 38923.4 7
85.0284 945974.6 185
93.0336 24709.2 4
95.0128 111062.1 21
97.0284 146561.6 28
99.0077 147802.5 29
107.0492 179584.8 35
109.0285 60819.3 11
109.065 19634.1 3
111.0441 3374977.8 662
113.0234 1282744.5 251
121.0284 18906 3
121.0393 22133.4 4
123.0077 477092.6 93
123.0442 32495.1 6
129.0547 83995.1 16
133.0646 54788.5 10
137.0234 485199.6 95
137.0601 62460.7 12
139.039 341151.6 66
141.0183 878676.2 172
151.0753 62604.3 12
155.034 252891.1 49
157.0496 500983.4 98
159.0288 169725.8 33
161.0594 71010.4 13
165.0183 2722249.5 534
179.0704 402042.9 78
183.0289 1348878.6 264
197.0445 23268.9 4
197.0809 73169.6 14
201.0392 84302.7 16
207.0651 270486.4 53
225.0769 1028272.2 201
//
