ACCESSION: MSBNK-Eawag-EA015006
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-02tj-9600000000-d2651b261bc3000eb8de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.002 C3HO+ 1 53.0022 -3.04
53.0388 C4H5+ 1 53.0386 3.27
55.018 C3H3O+ 1 55.0178 3.61
65.0386 C5H5+ 1 65.0386 0.05
67.018 C4H3O+ 1 67.0178 1.92
68.9972 C3HO2+ 1 68.9971 1.66
69.0336 C4H5O+ 1 69.0335 1.29
71.0129 C3H3O2+ 1 71.0128 1.47
79.0545 C6H7+ 1 79.0542 3.08
81.0335 C5H5O+ 1 81.0335 0.36
83.0492 C5H7O+ 1 83.0491 1.19
85.0285 C4H5O2+ 1 85.0284 0.75
91.0546 C7H7+ 1 91.0542 4.32
93.0336 C6H5O+ 1 93.0335 0.85
95.0129 C5H3O2+ 1 95.0128 1.52
97.0285 C5H5O2+ 1 97.0284 0.66
99.0078 C4H3O3+ 1 99.0077 1.11
103.0543 C8H7+ 1 103.0542 1
105.0699 C8H9+ 1 105.0699 0.41
107.0493 C7H7O+ 1 107.0491 1.3
109.0285 C6H5O2+ 1 109.0284 0.68
109.0649 C7H9O+ 1 109.0648 1
111.0441 C6H7O2+ 1 111.0441 0.76
113.0235 C5H5O3+ 1 113.0233 1.23
119.049 C8H7O+ 1 119.0491 -0.93
121.0285 C7H5O2+ 1 121.0284 0.53
121.0397 C6H5N2O+ 1 121.0396 0.42
123.0078 C6H3O3+ 1 123.0077 0.73
127.0391 C6H7O3+ 1 127.039 0.78
133.065 C9H9O+ 1 133.0648 1.72
137.0234 C7H5O3+ 1 137.0233 0.73
137.0593 C8H9O2+ 1 137.0597 -3.03
139.0391 C7H7O3+ 1 139.039 0.64
141.0185 C6H5O4+ 1 141.0182 1.6
151.0397 C8H7O3+ 1 151.039 4.96
155.034 C7H7O4+ 1 155.0339 0.74
159.0295 C6H7O5+ 1 159.0288 4.15
161.06 C10H9O2+ 1 161.0597 2.14
165.0184 C8H5O4+ 1 165.0182 1
179.0695 C10H11O3+ 1 179.0703 -4.3
183.0291 C8H7O5+ 1 183.0288 1.53
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
53.002 31067.1 11
53.0388 25812.7 9
55.018 23035.6 8
65.0386 37014.9 13
67.018 34024.4 12
68.9972 818639.3 304
69.0336 2466794.9 918
71.0129 347205.3 129
79.0545 35977.3 13
81.0335 217310.7 80
83.0492 132866.6 49
85.0285 2681651.9 999
91.0546 51156 19
93.0336 45050 16
95.0129 571152 212
97.0285 159904.7 59
99.0078 1085848 404
103.0543 17170.1 6
105.0699 85434.9 31
107.0493 315164.3 117
109.0285 189747.5 70
109.0649 16022.6 5
111.0441 2138463.2 796
113.0235 1053576.7 392
119.049 25686.7 9
121.0285 32541.3 12
121.0397 42978.3 16
123.0078 959917.6 357
127.0391 27183.5 10
133.065 94890.5 35
137.0234 430562.2 160
137.0593 24866.1 9
139.0391 34752.2 12
141.0185 134270.4 50
151.0397 22941 8
155.034 134131.7 49
159.0295 35689.7 13
161.06 44534.1 16
165.0184 186080.4 69
179.0695 30587.8 11
183.0291 78767.1 29
//
