ACCESSION: MSBNK-LCSB-LU026503
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 7248
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7245
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 13.776 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 21466775.25
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: splash10-014m-0900000000-620954e10387c87da566
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.61
55.0179 C3H3O+ 1 55.0178 0.33
65.0387 C5H5+ 1 65.0386 1.22
67.0416 C4H5N+ 1 67.0417 -1.29
69.0335 C4H5O+ 1 69.0335 0.06
77.0386 C6H5+ 1 77.0386 -0.19
78.0463 C6H6+ 1 78.0464 -1
79.0541 C6H7+ 1 79.0542 -1.34
90.0462 C7H6+ 1 90.0464 -2.31
91.0542 C7H7+ 2 91.0542 -0.09
93.07 C7H9+ 2 93.0699 0.94
95.0492 C6H7O+ 2 95.0491 0.5
100.0215 C4H6NS+ 3 100.0215 -0.58
103.0542 C8H7+ 3 103.0542 -0.34
105.0335 C7H5O+ 2 105.0335 0.41
105.0448 C6H5N2+ 3 105.0447 0.53
105.0699 C8H9+ 3 105.0699 0.04
107.0491 C7H7O+ 2 107.0491 -0.3
115.0542 C9H7+ 3 115.0542 -0.29
116.0621 C9H8+ 3 116.0621 0.27
117.0699 C9H9+ 3 117.0699 -0.22
119.0855 C9H11+ 3 119.0855 0.05
128.062 C10H8+ 3 128.0621 -0.42
129.0698 C10H9+ 3 129.0699 -0.75
132.057 C9H8O+ 3 132.057 0.09
133.0648 C9H9O+ 3 133.0648 -0.11
134.0726 C9H10O+ 3 134.0726 0.25
135.0804 C9H11O+ 3 135.0804 -0.41
136.0365 C2H10F2O2S+ 3 136.0364 0.8
137.0598 C8H9O2+ 4 137.0597 0.93
145.0649 C10H9O+ 4 145.0648 1.06
145.0761 C9H9N2+ 6 145.076 0.41
147.0804 C10H11O+ 3 147.0804 -0.48
165.0546 C9H9O3+ 5 165.0546 -0.2
175.0137 C6H5F2N2S+ 6 175.0136 0.28
179.1065 C11H15O2+ 6 179.1067 -0.77
193.0859 C11H13O3+ 6 193.0859 -0.01
195.0198 C6H6F3N2S+ 6 195.0198 -0.35
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0387 10089.1 1
55.0179 32354.8 3
65.0387 14858 1
67.0416 12898.2 1
69.0335 9885.2 1
77.0386 16174.1 1
78.0463 9004.7 1
79.0541 49311.5 5
90.0462 10126.5 1
91.0542 2493794.5 291
93.07 24183.5 2
95.0492 26290.3 3
100.0215 41992.2 4
103.0542 23227.1 2
105.0335 79233.5 9
105.0448 8820.9 1
105.0699 133468.8 15
107.0491 1341594.8 156
115.0542 322559.9 37
116.0621 16552.9 1
117.0699 369000.5 43
119.0855 2756244 321
128.062 17254.8 2
129.0698 143581.5 16
132.057 96603.9 11
133.0648 67904 7
134.0726 183592.7 21
135.0804 800106.1 93
136.0365 23551.9 2
137.0598 33269.1 3
145.0649 54760.8 6
145.0761 581792.1 67
147.0804 8554122 999
165.0546 6693529.5 781
175.0137 9694.7 1
179.1065 71866.8 8
193.0859 3881018.2 453
195.0198 330270.4 38
//
