ACCESSION: MSBNK-LCSB-LU026552
RECORD_TITLE: CP-114271; LC-ESI-QFT; MS2; CE: 30; 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 3530
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3529
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11116906.89502
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: splash10-0f6y-0903000000-05013ede4a1a062b7eb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.69
58.0298 C2H4NO- 1 58.0298 -1.06
59.0139 C2H3O2- 1 59.0139 0.14
68.9958 CF3- 1 68.9958 1.15
84.0455 C4H6NO- 2 84.0455 0.04
93.0346 C6H5O- 2 93.0346 -0.4
106.0425 C7H6O- 2 106.0424 0.51
107.0502 C7H7O- 2 107.0502 -0.19
119.0502 C8H7O- 3 119.0502 -0.11
120.0582 C8H8O- 3 120.0581 0.75
121.066 C8H9O- 3 121.0659 0.83
127.9789 C2HF3NS- 2 127.9787 1.51
133.0658 C9H9O- 3 133.0659 -0.6
135.0452 C8H7O2- 4 135.0452 0.31
147.0818 C10H11O- 4 147.0815 1.49
151.9787 C4HF3NS- 2 151.9787 -0.19
162.0924 C10H12NO- 5 162.0924 -0.47
174.0925 C11H12NO- 5 174.0924 0.11
181.9894 C5H3F3NOS- 5 181.9893 0.43
192.103 C11H14NO2- 5 192.103 0.11
195.9686 C5HF3NO2S- 3 195.9686 0.03
206.1186 C12H16NO2- 4 206.1187 -0.09
345.0889 C15H16F3N2O2S- 3 345.089 -0.4
403.0944 C17H18F3N2O4S- 1 403.0945 -0.1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
56.9804 102437 26
58.0298 5523.4 1
59.0139 6321.4 1
68.9958 8681.9 2
84.0455 88415.2 22
93.0346 4059.9 1
106.0425 9684 2
107.0502 77553.8 19
119.0502 6161.1 1
120.0582 3972.1 1
121.066 25813.1 6
127.9789 5653.7 1
133.0658 64113.3 16
135.0452 9989.2 2
147.0818 12110.9 3
151.9787 2190053.2 559
162.0924 11436.9 2
174.0925 4559.7 1
181.9894 55260.2 14
192.103 3907774 999
195.9686 4674.9 1
206.1186 102082.4 26
345.0889 2547339.2 651
403.0944 338726.6 86
//
