ACCESSION: MSBNK-LCSB-LU026502
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 7237
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7235
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 POSITIVE
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 13.776 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 405.109
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18376651.25
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: splash10-0006-0900000000-11598489419a36cd6e53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 2 91.0542 -0.34
107.0489 C7H7O+ 2 107.0491 -2.08
117.0697 C9H9+ 3 117.0699 -1.91
119.0856 C9H11+ 3 119.0855 0.5
129.0699 C10H9+ 3 129.0699 0.55
134.0726 C9H10O+ 3 134.0726 0.14
135.0804 C9H11O+ 3 135.0804 -0.41
145.0757 C9H9N2+ 5 145.076 -2.43
147.0804 C10H11O+ 3 147.0804 -0.06
165.0546 C9H9O3+ 5 165.0546 0.17
193.0859 C11H13O3+ 6 193.0859 -0.08
195.0196 C6H6F3N2S+ 6 195.0198 -1.13
213.0305 C6H8F3N2OS+ 7 213.0304 0.37
387.0988 C17H18F3N2O3S+ 1 387.0985 0.84
405.1093 C17H20F3N2O4S+ 1 405.109 0.65
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
91.0542 267644.2 14
107.0489 86889.2 4
117.0697 32639.4 1
119.0856 294162.4 16
129.0699 23940.4 1
134.0726 23809.1 1
135.0804 72064.3 3
145.0757 23742.1 1
147.0804 3928622.2 217
165.0546 2614202.2 144
193.0859 18026378 999
195.0196 226496.9 12
213.0305 86420.9 4
387.0988 71929.5 3
405.1093 1045631.2 57
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