ACCESSION: MSBNK-Eawag-EA015013
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-02tj-9300000000-083f97b9d16319c09f41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 0.25
57.0336 C3H5O+ 1 57.0335 2.08
65.0385 C5H5+ 1 65.0386 -0.87
67.0178 C4H3O+ 1 67.0178 -0.02
67.0543 C5H7+ 1 67.0542 1.09
68.9971 C3HO2+ 1 68.9971 0.35
69.0335 C4H5O+ 1 69.0335 0.13
71.0128 C3H3O2+ 1 71.0128 0.06
77.0386 C6H5+ 1 77.0386 -0.22
79.0542 C6H7+ 1 79.0542 -0.46
81.0335 C5H5O+ 1 81.0335 -0.51
81.0699 C6H9+ 1 81.0699 0.16
83.0492 C5H7O+ 1 83.0491 0.23
85.0284 C4H5O2+ 1 85.0284 -0.07
91.0543 C7H7+ 1 91.0542 0.37
93.0335 C6H5O+ 1 93.0335 -0.23
95.0128 C5H3O2+ 1 95.0128 0.15
95.0493 C6H7O+ 1 95.0491 1.56
97.0284 C5H5O2+ 1 97.0284 -0.27
99.0077 C4H3O3+ 1 99.0077 -0.1
103.0543 C8H7+ 1 103.0542 1.1
105.0445 C6H5N2+ 1 105.0447 -2.42
105.0698 C8H9+ 1 105.0699 -0.54
107.0491 C7H7O+ 1 107.0491 -0.11
109.0284 C6H5O2+ 1 109.0284 0.31
111.044 C6H7O2+ 1 111.0441 -0.32
113.0233 C5H5O3+ 1 113.0233 -0.36
115.0544 C9H7+ 1 115.0542 1.51
119.0492 C8H7O+ 1 119.0491 0.66
121.0284 C7H5O2+ 1 121.0284 -0.21
121.0396 C6H5N2O+ 1 121.0396 -0.65
123.0077 C6H3O3+ 1 123.0077 0
127.0389 C6H7O3+ 1 127.039 -0.55
133.0648 C9H9O+ 1 133.0648 0.14
137.0233 C7H5O3+ 1 137.0233 -0.08
141.0183 C6H5O4+ 1 141.0182 0.6
151.0391 C8H7O3+ 1 151.039 0.99
155.0338 C7H7O4+ 1 155.0339 -0.29
161.06 C10H9O2+ 1 161.0597 2.07
165.0183 C8H5O4+ 1 165.0182 0.64
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
53.0022 21163 19
53.0386 17542.1 15
57.0336 8434.6 7
65.0385 34696.4 31
67.0178 16574.9 14
67.0543 12420.1 11
68.9971 685757.2 617
69.0335 722338.9 650
71.0128 264782.6 238
77.0386 16527.5 14
79.0542 39445.9 35
81.0335 122935.4 110
81.0699 10830.4 9
83.0492 64980.4 58
85.0284 1109849.8 999
91.0543 41103 36
93.0335 30930.1 27
95.0128 355765.6 320
95.0493 20251.6 18
97.0284 45448.3 40
99.0077 718421.4 646
103.0543 17609.6 15
105.0445 9892.2 8
105.0698 47752 42
107.0491 127290.6 114
109.0284 62914.4 56
111.044 688724.9 619
113.0233 213361.7 192
115.0544 21118.1 19
119.0492 8118.7 7
121.0284 8814.5 7
121.0396 22483.9 20
123.0077 344063.6 309
127.0389 10143.3 9
133.0648 22477.7 20
137.0233 114132.8 102
141.0183 8453.6 7
151.0391 11377.7 10
155.0338 15529.5 13
161.06 13533.3 12
165.0183 10669.6 9
//
