ACCESSION: MSBNK-Eawag-EA015010
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-02t9-4900000000-b67e52b91bcf5b38d0a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0179 C4H3O+ 1 67.0178 0.43
69.0335 C4H5O+ 1 69.0335 0.56
71.0127 C3H3O2+ 1 71.0128 -0.79
81.0338 C5H5O+ 1 81.0335 3.32
81.0697 C6H9+ 1 81.0699 -2.18
83.0491 C5H7O+ 1 83.0491 -0.5
85.0284 C4H5O2+ 1 85.0284 -0.19
93.0336 C6H5O+ 1 93.0335 1.49
95.0127 C5H3O2+ 1 95.0128 -0.69
97.0285 C5H5O2+ 1 97.0284 0.76
99.0076 C4H3O3+ 1 99.0077 -0.51
105.0697 C8H9+ 1 105.0699 -2.06
107.0492 C7H7O+ 1 107.0491 0.36
109.0285 C6H5O2+ 1 109.0284 0.77
109.0647 C7H9O+ 1 109.0648 -0.93
111.044 C6H7O2+ 1 111.0441 -0.23
113.0233 C5H5O3+ 1 113.0233 -0.09
121.0397 C6H5N2O+ 1 121.0396 0.67
123.0077 C6H3O3+ 1 123.0077 0.16
129.0545 C6H9O3+ 1 129.0546 -0.86
133.0649 C9H9O+ 1 133.0648 0.52
137.0233 C7H5O3+ 1 137.0233 0.14
137.0597 C8H9O2+ 1 137.0597 -0.34
139.039 C7H7O3+ 1 139.039 0.21
141.0182 C6H5O4+ 1 141.0182 0.04
151.0753 C9H11O2+ 1 151.0754 -0.37
155.0338 C7H7O4+ 1 155.0339 -0.29
157.0495 C7H9O4+ 1 157.0495 -0.22
159.0289 C6H7O5+ 1 159.0288 0.38
161.0598 C10H9O2+ 1 161.0597 0.65
165.0182 C8H5O4+ 1 165.0182 -0.09
179.0702 C10H11O3+ 1 179.0703 -0.12
183.0288 C8H7O5+ 1 183.0288 -0.16
189.0545 C11H9O3+ 1 189.0546 -0.85
197.045 C9H9O5+ 1 197.0444 2.69
197.0806 C10H13O4+ 1 197.0808 -1.04
201.0392 C8H9O6+ 1 201.0394 -0.72
207.0652 C11H11O4+ 1 207.0652 -0.07
225.0757 C11H13O5+ 1 225.0757 -0.04
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
67.0179 7287.8 1
69.0335 3823797.5 999
71.0127 51885.5 13
81.0338 13130.6 3
81.0697 10044.1 2
83.0491 32046.1 8
85.0284 642517.1 167
93.0336 19073.2 4
95.0127 63782.2 16
97.0285 82126.1 21
99.0076 93980.8 24
105.0697 9107.9 2
107.0492 116941.1 30
109.0285 45520.1 11
109.0647 15396.2 4
111.044 2555826.6 667
113.0233 876105.2 228
121.0397 12134.3 3
123.0077 296954.9 77
129.0545 38364.3 10
133.0649 35780.4 9
137.0233 315875.9 82
137.0597 45109.7 11
139.039 204909.8 53
141.0182 621855 162
151.0753 53937 14
155.0338 186499.2 48
157.0495 330428.8 86
159.0289 133592.7 34
161.0598 47406.6 12
165.0182 2045485.2 534
179.0702 297520.2 77
183.0288 994959.6 259
189.0545 13307.7 3
197.045 9960.2 2
197.0806 42005.7 10
201.0392 53621.8 14
207.0652 185011.4 48
225.0757 670984.4 175
//
