ACCESSION: MSBNK-Eawag-EA015011
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-02ti-7900000000-4aac3eb59d42f64e6ef5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.02
65.0387 C5H5+ 1 65.0386 1.44
67.0176 C4H3O+ 1 67.0178 -3
68.9972 C3HO2+ 1 68.9971 0.79
69.0335 C4H5O+ 1 69.0335 0.71
71.0128 C3H3O2+ 1 71.0128 0.2
79.0543 C6H7+ 1 79.0542 1.05
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 -0.21
83.0491 C5H7O+ 1 83.0491 -0.26
85.0284 C4H5O2+ 1 85.0284 0.28
91.0543 C7H7+ 1 91.0542 0.37
93.0336 C6H5O+ 1 93.0335 0.74
95.0128 C5H3O2+ 1 95.0128 0.36
97.0284 C5H5O2+ 1 97.0284 0.15
99.0077 C4H3O3+ 1 99.0077 0.2
105.0699 C8H9+ 1 105.0699 0.22
107.0492 C7H7O+ 1 107.0491 0.18
109.0284 C6H5O2+ 1 109.0284 0.31
109.0648 C7H9O+ 1 109.0648 0.08
111.044 C6H7O2+ 1 111.0441 -0.05
113.0233 C5H5O3+ 1 113.0233 0.17
121.0285 C7H5O2+ 1 121.0284 1.11
121.0397 C6H5N2O+ 1 121.0396 0.75
123.0077 C6H3O3+ 1 123.0077 0.24
127.0389 C6H7O3+ 1 127.039 -0.16
129.0544 C6H9O3+ 1 129.0546 -1.79
133.0648 C9H9O+ 1 133.0648 0.37
137.0234 C7H5O3+ 1 137.0233 0.58
137.0596 C8H9O2+ 1 137.0597 -1.06
139.0389 C7H7O3+ 1 139.039 -0.44
141.0183 C6H5O4+ 1 141.0182 0.39
151.039 C8H7O3+ 1 151.039 -0.07
151.0753 C9H11O2+ 1 151.0754 -0.04
155.0339 C7H7O4+ 1 155.0339 -0.03
157.0495 C7H9O4+ 1 157.0495 -0.22
159.0288 C6H7O5+ 1 159.0288 0.13
161.0598 C10H9O2+ 1 161.0597 0.65
165.0183 C8H5O4+ 1 165.0182 0.27
179.0703 C10H11O3+ 1 179.0703 0.44
183.0288 C8H7O5+ 1 183.0288 0.17
207.0647 C11H11O4+ 1 207.0652 -2.49
225.0764 C11H13O5+ 1 225.0757 2.71
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
53.0022 7872.4 3
65.0387 8951.4 3
67.0176 10573.7 4
68.9972 197392.5 79
69.0335 2481468 999
71.0128 112842.6 45
79.0543 9049.4 3
81.0335 61850.1 24
81.0699 6927.5 2
83.0491 47292.2 19
85.0284 1588637.4 639
91.0543 10069.4 4
93.0336 29605.9 11
95.0128 197825.3 79
97.0284 119216.8 47
99.0077 382563.9 154
105.0699 25021.3 10
107.0492 196202.8 78
109.0284 87952.3 35
109.0648 20583.9 8
111.044 2056613.5 827
113.0233 1088368.6 438
121.0285 23672.8 9
121.0397 20132.5 8
123.0077 628067 252
127.0389 22169.7 8
129.0544 12628 5
133.0648 55537.7 22
137.0234 414936.8 167
137.0596 30957 12
139.0389 84179.5 33
141.0183 381300.9 153
151.039 12605.2 5
151.0753 31436.8 12
155.0339 168438.7 67
157.0495 68771.4 27
159.0288 70822.9 28
161.0598 30791.1 12
165.0183 696672.8 280
179.0703 89420 35
183.0288 286920.1 115
207.0647 11827.6 4
225.0764 46381 18
//
