ACCESSION: MSBNK-LCSB-LU026555
RECORD_TITLE: CP-114271; LC-ESI-QFT; MS2; CE: 75; 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 3459
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3456
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 10606560.32031
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: splash10-0a4i-9300000000-8118472579352bbd3b62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.69
57.9756 CNS- 1 57.9757 -0.76
58.0299 C2H4NO- 1 58.0298 0.58
66.0349 C4H4N- 1 66.0349 0.06
68.0506 C4H6N- 1 68.0506 0.7
68.9958 CF3- 1 68.9958 0.16
81.9757 C3NS- 2 81.9757 0.14
84.0455 C4H6NO- 2 84.0455 0.32
84.9751 C3HOS- 1 84.9754 -3.23
93.0347 C6H5O- 2 93.0346 1.08
95.0502 C6H7O- 2 95.0502 -0.37
98.0071 C4H4NS- 3 98.007 0.71
106.0424 C7H6O- 2 106.0424 0.15
107.0503 C7H7O- 2 107.0502 0.24
108.0217 C6H4O2- 3 108.0217 0.49
114.9516 FO4S- 1 114.9507 8.27
119.0502 C8H7O- 3 119.0502 -0.11
121.0293 C7H5O2- 3 121.0295 -2
121.0659 C8H9O- 3 121.0659 -0.24
123.0021 C5H3N2S- 3 123.0022 -0.95
123.0451 C7H7O2- 3 123.0452 -0.04
126.9835 C3H2F3S- 4 126.9835 -0.21
127.9785 C2HF3NS- 2 127.9787 -1.47
132.0579 C9H8O- 3 132.0581 -0.86
133.0659 C9H9O- 3 133.0659 0.09
135.0451 C8H7O2- 4 135.0452 -0.71
135.0817 C9H11O- 3 135.0815 0.92
138.0323 C7H6O3- 4 138.0322 0.66
147.069 C9H9NO- 4 147.069 0.16
151.9787 C4HF3NS- 2 151.9787 0.01
162.0924 C10H12NO- 5 162.0924 -0.37
174.0925 C11H12NO- 5 174.0924 0.11
192.1033 C11H14NO2- 5 192.103 1.38
193.0049 C6H4F3N2S- 6 193.0053 -2.07
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.9804 2998134.2 999
57.9756 44223.1 14
58.0299 4847.1 1
66.0349 20883.8 6
68.0506 40289.3 13
68.9958 355124.4 118
81.9757 40366.1 13
84.0455 58868.1 19
84.9751 3412.2 1
93.0347 15295.9 5
95.0502 5469.9 1
98.0071 12016.8 4
106.0424 169866.1 56
107.0503 103829 34
108.0217 56935 18
114.9516 3165.5 1
119.0502 135329.2 45
121.0293 4335.3 1
121.0659 5181.6 1
123.0021 4915.2 1
123.0451 19723.8 6
126.9835 6301.2 2
127.9785 3379 1
132.0579 9324.7 3
133.0659 252864.2 84
135.0451 9848.6 3
135.0817 14927.4 4
138.0323 32066.2 10
147.069 4764.7 1
151.9787 481179.2 160
162.0924 3797.8 1
174.0925 3454.3 1
192.1033 35439.7 11
193.0049 4616.7 1
//
