ACCESSION: MSBNK-Eawag-EA015005
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-03y0-7900000000-5984c2c802f10cd446ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0337 C3H5O+ 1 57.0335 3.84
65.0383 C5H5+ 1 65.0386 -4.1
67.018 C4H3O+ 1 67.0178 1.92
68.9972 C3HO2+ 1 68.9971 1.51
69.0335 C4H5O+ 1 69.0335 0.71
71.0128 C3H3O2+ 1 71.0128 0.62
81.0336 C5H5O+ 1 81.0335 1.1
83.0492 C5H7O+ 1 83.0491 0.35
85.0284 C4H5O2+ 1 85.0284 0.28
93.0335 C6H5O+ 1 93.0335 -0.12
95.0128 C5H3O2+ 1 95.0128 0.89
97.0285 C5H5O2+ 1 97.0284 0.76
99.0077 C4H3O3+ 1 99.0077 0.6
105.07 C8H9+ 1 105.0699 1.46
107.0492 C7H7O+ 1 107.0491 0.83
109.0285 C6H5O2+ 1 109.0284 0.86
109.0649 C7H9O+ 1 109.0648 0.72
111.044 C6H7O2+ 1 111.0441 -0.05
113.0233 C5H5O3+ 1 113.0233 0.26
119.049 C8H7O+ 1 119.0491 -0.93
121.0283 C7H5O2+ 1 121.0284 -0.79
121.0397 C6H5N2O+ 1 121.0396 0.92
123.0077 C6H3O3+ 1 123.0077 0.57
127.0392 C6H7O3+ 1 127.039 1.96
129.055 C6H9O3+ 1 129.0546 2.63
133.0651 C9H9O+ 1 133.0648 2.24
137.0234 C7H5O3+ 1 137.0233 0.43
137.0596 C8H9O2+ 1 137.0597 -0.7
139.039 C7H7O3+ 1 139.039 -0.08
141.0183 C6H5O4+ 1 141.0182 0.53
151.0386 C8H7O3+ 1 151.039 -2.39
151.0755 C9H11O2+ 1 151.0754 0.75
155.034 C7H7O4+ 1 155.0339 0.42
157.0498 C7H9O4+ 1 157.0495 1.75
159.029 C6H7O5+ 1 159.0288 1.32
161.0602 C10H9O2+ 1 161.0597 3.32
165.0183 C8H5O4+ 1 165.0182 0.51
179.0702 C10H11O3+ 1 179.0703 -0.39
183.0289 C8H7O5+ 1 183.0288 0.49
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
57.0337 14536.8 3
65.0383 16930.1 4
67.018 22136.1 5
68.9972 359736 90
69.0335 3955548.3 999
71.0128 232094 58
81.0336 127443.9 32
83.0492 89624.8 22
85.0284 2460691.7 621
93.0335 46611.1 11
95.0128 332182.5 83
97.0285 160916.5 40
99.0077 602249.6 152
105.07 51249.9 12
107.0492 305709.8 77
109.0285 153113.3 38
109.0649 32700.1 8
111.044 3302878.3 834
113.0233 1752947.8 442
119.049 18423.9 4
121.0283 36506.5 9
121.0397 35862.6 9
123.0077 984362.2 248
127.0392 33115.7 8
129.055 30227.4 7
133.0651 98758.3 24
137.0234 631430.5 159
137.0596 63811.9 16
139.039 137603.8 34
141.0183 564231.7 142
151.0386 29261.6 7
151.0755 53678 13
155.034 288413.3 72
157.0498 71831.5 18
159.029 120718.1 30
161.0602 77086.1 19
165.0183 1072640.4 270
179.0702 141636.6 35
183.0289 442718.7 111
//
