ACCESSION: MSBNK-LCSB-LU026553
RECORD_TITLE: CP-114271; LC-ESI-QFT; MS2; CE: 45; 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 3454
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3452
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 10483183.06934
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: splash10-0udl-1900000000-02e055492a617e87e0ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.89
57.9756 CNS- 1 57.9757 -0.96
58.0297 C2H4NO- 1 58.0298 -1.98
59.0138 C2H3O2- 1 59.0139 -0.18
66.0349 C4H4N- 1 66.0349 0.06
68.0505 C4H6N- 1 68.0506 -1.32
68.9955 CF3- 1 68.9958 -3.49
84.0455 C4H6NO- 2 84.0455 0.13
86.0612 C4H8NO- 2 86.0611 0.38
93.0345 C6H5O- 2 93.0346 -1.22
98.007 C4H4NS- 3 98.007 0.55
106.0424 C7H6O- 2 106.0424 -0.06
107.0502 C7H7O- 2 107.0502 0.03
108.0216 C6H4O2- 3 108.0217 -0.36
119.0501 C8H7O- 3 119.0502 -1.01
120.058 C8H8O- 3 120.0581 -0.84
121.0295 C7H5O2- 3 121.0295 -0.36
121.066 C8H9O- 3 121.0659 0.83
123.045 C7H7O2- 3 123.0452 -1.4
126.9836 C3H2F3S- 4 126.9835 0.81
127.9786 C2HF3NS- 2 127.9787 -1.11
133.0659 C9H9O- 3 133.0659 -0.14
135.0454 C8H7O2- 4 135.0452 1.78
135.0817 C9H11O- 3 135.0815 1.15
138.0323 C7H6O3- 4 138.0322 0.32
147.0687 C9H9NO- 4 147.069 -1.6
147.0814 C10H11O- 3 147.0815 -1.1
149.0607 C9H9O2- 4 149.0608 -0.48
151.9787 C4HF3NS- 2 151.9787 -0.39
162.0925 C10H12NO- 5 162.0924 0.28
163.0764 C10H11O2- 6 163.0765 -0.41
174.0924 C11H12NO- 6 174.0924 -0.42
181.9893 C5H3F3NOS- 6 181.9893 0.27
192.103 C11H14NO2- 6 192.103 -0.13
195.9683 C5HF3NO2S- 3 195.9686 -1.14
206.1186 C12H16NO2- 4 206.1187 -0.31
345.089 C15H16F3N2O2S- 3 345.089 -0.13
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
56.9804 937726.1 283
57.9756 20827 6
58.0297 8184.8 2
59.0138 9038.5 2
66.0349 19617 5
68.0505 10660.8 3
68.9955 32140.5 9
84.0455 214611.8 64
86.0612 4523.6 1
93.0345 8773.9 2
98.007 6875.4 2
106.0424 111489.8 33
107.0502 193634.6 58
108.0216 57121.3 17
119.0501 41305.8 12
120.058 5231.1 1
121.0295 15416.1 4
121.066 20084.3 6
123.045 5174.7 1
126.9836 11562.7 3
127.9786 11448.7 3
133.0659 378847.3 114
135.0454 22164.3 6
135.0817 11691.2 3
138.0323 23587.2 7
147.0687 5320.6 1
147.0814 9517 2
149.0607 9286.6 2
151.9787 3305560.8 999
162.0925 26520.3 8
163.0764 7584.3 2
174.0924 28765.3 8
181.9893 50518.9 15
192.103 2791373.8 843
195.9683 5360.3 1
206.1186 11133.8 3
345.089 41846.7 12
//
