ACCESSION: MSBNK-Eawag-EA015007
RECORD_TITLE: Trinexapac; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-02tj-9300000000-b695bbfa30df47814f14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
53.0385 C4H5+ 1 53.0386 -0.69
55.018 C3H3O+ 1 55.0178 3.43
65.0386 C5H5+ 1 65.0386 0.21
67.0179 C4H3O+ 1 67.0178 1.62
67.0543 C5H7+ 1 67.0542 0.5
68.9971 C3HO2+ 1 68.9971 0.35
69.0335 C4H5O+ 1 69.0335 0.13
71.0127 C3H3O2+ 1 71.0128 -0.08
77.0387 C6H5+ 1 77.0386 1.99
79.0543 C6H7+ 1 79.0542 0.42
81.0335 C5H5O+ 1 81.0335 -0.26
81.0699 C6H9+ 1 81.0699 0.16
83.0491 C5H7O+ 1 83.0491 -0.98
85.0284 C4H5O2+ 1 85.0284 -0.19
91.0541 C7H7+ 1 91.0542 -0.95
93.0334 C6H5O+ 1 93.0335 -0.87
95.0128 C5H3O2+ 1 95.0128 0.26
95.0492 C6H7O+ 1 95.0491 0.41
97.0285 C5H5O2+ 1 97.0284 0.66
99.0076 C4H3O3+ 1 99.0077 -0.21
103.054 C8H7+ 1 103.0542 -1.81
105.045 C6H5N2+ 1 105.0447 2.91
105.0699 C8H9+ 1 105.0699 0.6
107.0491 C7H7O+ 1 107.0491 -0.11
109.0283 C6H5O2+ 1 109.0284 -0.7
111.044 C6H7O2+ 1 111.0441 -0.32
113.0233 C5H5O3+ 1 113.0233 0.26
115.0547 C9H7+ 1 115.0542 4.55
119.0491 C8H7O+ 1 119.0491 -0.35
121.0281 C7H5O2+ 1 121.0284 -2.61
121.0396 C6H5N2O+ 1 121.0396 0.01
123.0077 C6H3O3+ 1 123.0077 0.08
123.044 C7H7O2+ 1 123.0441 -0.21
133.065 C9H9O+ 1 133.0648 1.49
137.0234 C7H5O3+ 1 137.0233 0.51
155.0341 C7H7O4+ 1 155.0339 1.13
161.0593 C10H9O2+ 1 161.0597 -2.52
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0022 34701.8 17
53.0385 28034.5 14
55.018 14124.4 7
65.0386 91209.2 46
67.0179 39846.9 20
67.0543 19727.6 10
68.9971 1267706.8 643
69.0335 1425583.6 723
71.0127 555599.1 281
77.0387 37294 18
79.0543 68352.8 34
81.0335 296235.1 150
81.0699 19961.3 10
83.0491 148583.9 75
85.0284 1969176.9 999
91.0541 70290.8 35
93.0334 63560.2 32
95.0128 736386.8 373
95.0492 46325.3 23
97.0285 90771.1 46
99.0076 1309184.5 664
103.054 32341.9 16
105.045 16796.1 8
105.0699 95042.7 48
107.0491 276081.3 140
109.0283 136846.3 69
111.044 1188044.2 602
113.0233 365725.7 185
115.0547 32202.5 16
119.0491 16402.4 8
121.0281 16769.6 8
121.0396 33770.8 17
123.0077 675250.6 342
123.044 34387.8 17
133.065 49450.6 25
137.0234 262906.3 133
155.0341 49857.3 25
161.0593 23961.9 12
//
