ACCESSION: MSBNK-LCSB-LU026554
RECORD_TITLE: CP-114271; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 265
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3469
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3467
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-114271
CH$NAME: 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19F3N2O4S
CH$EXACT_MASS: 404.1018
CH$SMILES: CC(CC1=CC=C(OCC(O)=O)C=C1)NCC(O)C1=CSC(=N1)C(F)(F)F
CH$IUPAC: InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)
CH$LINK: PUBCHEM
CID:18551400
CH$LINK: INCHIKEY
YVIXXPCJZAUQHJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13298558
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.754 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 403.0945
MS$FOCUSED_ION: PRECURSOR_M/Z 403.0945
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11179677.50049
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0pb9-6900000000-70e395caea2d87e3f8e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.9726 C2S- 1 55.9726 -0.5
56.9804 C2HS- 1 56.9804 -0.62
57.9756 CNS- 1 57.9757 -0.83
58.0298 C2H4NO- 1 58.0298 -0.86
59.0138 C2H3O2- 1 59.0139 -0.57
66.0349 C4H4N- 1 66.0349 0.06
68.0506 C4H6N- 1 68.0506 0.7
68.9958 CF3- 1 68.9958 -0.06
81.9756 C3NS- 2 81.9757 -0.61
84.0455 C4H6NO- 2 84.0455 0.41
84.9754 C3HOS- 2 84.9754 0.09
86.0612 C4H8NO- 2 86.0611 0.91
93.0345 C6H5O- 2 93.0346 -0.65
98.0071 C4H4NS- 3 98.007 0.79
106.0424 C7H6O- 2 106.0424 0.15
107.0503 C7H7O- 2 107.0502 0.17
108.0217 C6H4O2- 3 108.0217 0.06
111.9862 C4H2NOS- 3 111.9863 -0.82
119.0502 C8H7O- 3 119.0502 -0.05
121.0296 C7H5O2- 3 121.0295 0.9
121.066 C8H9O- 3 121.0659 0.77
123.0451 C7H7O2- 3 123.0452 -0.47
126.9836 C3H2F3S- 4 126.9835 0.69
127.9788 C2HF3NS- 2 127.9787 0.8
132.058 C9H8O- 3 132.0581 -0.17
133.0659 C9H9O- 3 133.0659 0.09
135.0453 C8H7O2- 4 135.0452 0.99
135.0816 C9H11O- 3 135.0815 0.59
138.0323 C7H6O3- 4 138.0322 0.1
141.9771 C5HFNOS- 3 141.9768 1.73
147.0689 C9H9NO- 4 147.069 -0.57
147.0816 C10H11O- 3 147.0815 0.14
149.061 C9H9O2- 5 149.0608 1.15
151.9787 C4HF3NS- 2 151.9787 -0.09
162.0172 C6H3F3NO- 6 162.0172 -0.16
162.0924 C10H12NO- 5 162.0924 -0.19
163.0767 C10H11O2- 5 163.0765 1.36
174.0923 C11H12NO- 6 174.0924 -0.86
181.9891 C5H3F3NOS- 6 181.9893 -1.24
192.1031 C11H14NO2- 5 192.103 0.27
193.0049 C6H4F3N2S- 6 193.0053 -2.15
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
55.9726 2621.8 1
56.9804 2356175.5 999
57.9756 34514.8 14
58.0298 7234.9 3
59.0138 5055.9 2
66.0349 33432.3 14
68.0506 38219.4 16
68.9958 107346.2 45
81.9756 14803 6
84.0455 156378.5 66
84.9754 2399.6 1
86.0612 3731.2 1
93.0345 10381.6 4
98.0071 10207.3 4
106.0424 285140.6 120
107.0503 157359.8 66
108.0217 103008.7 43
111.9862 7107.3 3
119.0502 114739.8 48
121.0296 8328.2 3
121.066 10414 4
123.0451 22759.1 9
126.9836 14463.4 6
127.9788 6539.1 2
132.058 7656.4 3
133.0659 424475.2 179
135.0453 15727.4 6
135.0816 24706.5 10
138.0323 51757.4 21
141.9771 2916.5 1
147.0689 9820.9 4
147.0816 5029.1 2
149.061 6914.3 2
151.9787 1756204.4 744
162.0172 3144.8 1
162.0924 16704.4 7
163.0767 7402.8 3
174.0923 23036.3 9
181.9891 11928 5
192.1031 493224.5 209
193.0049 2738.9 1
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