ACCESSION: MSBNK-LCSB-LU026506
RECORD_TITLE: CP-114271; LC-ESI-QFT; MS2; CE: 90; 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 7200
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7197
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 21755552
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: splash10-05mo-5900000000-336221e106f66bae4921
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.41
51.0229 C4H3+ 1 51.0229 0.11
53.0022 C3HO+ 1 53.0022 1.05
53.0386 C4H5+ 1 53.0386 0.39
55.0178 C3H3O+ 1 55.0178 -0.01
56.0495 C3H6N+ 1 56.0495 -0.03
63.023 C5H3+ 1 63.0229 0.81
65.0386 C5H5+ 1 65.0386 -0.3
67.0416 C4H5N+ 1 67.0417 -0.38
77.0385 C6H5+ 1 77.0386 -1.57
78.0463 C6H6+ 1 78.0464 -0.71
79.0542 C6H7+ 1 79.0542 -0.57
81.0335 C5H5O+ 2 81.0335 0.23
89.0384 C7H5+ 2 89.0386 -2.02
90.0462 C7H6+ 2 90.0464 -2.14
91.0542 C7H7+ 2 91.0542 -0.09
93.0448 C5H5N2+ 2 93.0447 0.59
93.0699 C7H9+ 2 93.0699 0.53
94.0414 C6H6O+ 2 94.0413 1.2
95.0491 C6H7O+ 2 95.0491 -0.06
98.0057 C4H4NS+ 3 98.0059 -1.52
100.0215 C4H6NS+ 3 100.0215 -0.73
102.0464 C8H6+ 3 102.0464 0.44
103.0542 C8H7+ 3 103.0542 0.18
104.062 C8H8+ 3 104.0621 -0.3
105.0333 C7H5O+ 2 105.0335 -1.41
105.0447 C6H5N2+ 4 105.0447 0.16
105.0699 C8H9+ 3 105.0699 0.26
107.0491 C7H7O+ 2 107.0491 -0.3
109.065 C7H9O+ 2 109.0648 2.02
115.0542 C9H7+ 3 115.0542 -0.23
116.0304 C2H9FO2S+ 4 116.0302 1.75
116.062 C9H8+ 3 116.0621 -0.39
117.0698 C9H9+ 3 117.0699 -0.54
119.0491 C8H7O+ 3 119.0491 -0.46
119.0855 C9H11+ 3 119.0855 -0.14
120.0574 C8H8O+ 3 120.057 3.39
121.0649 C8H9O+ 3 121.0648 1.07
125.0169 C5H5N2S+ 3 125.0168 0.58
128.062 C10H8+ 3 128.0621 -0.78
129.0696 C10H9+ 3 129.0699 -2.05
131.0415 C5H5F2N2+ 4 131.0415 0.04
131.0493 C9H7O+ 3 131.0491 1
132.057 C9H8O+ 3 132.057 0.09
133.0647 C9H9O+ 3 133.0648 -0.34
134.0726 C9H10O+ 3 134.0726 -0.09
135.0804 C9H11O+ 3 135.0804 -0.29
143.0605 C9H7N2+ 7 143.0604 1.12
145.065 C10H9O+ 4 145.0648 1.37
145.076 C9H9N2+ 6 145.076 -0.44
147.0804 C10H11O+ 3 147.0804 -0.48
148.0026 C5H4F2NS+ 5 148.0027 -0.61
155.0604 C10H7N2+ 7 155.0604 0.15
161.032 C6H4F3N2+ 4 161.0321 -0.47
165.0545 C7H11F2S+ 5 165.0544 0.65
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
50.0151 9625.3 1
51.0229 9804 1
53.0022 36032.2 4
53.0386 157025.5 19
55.0178 60722.7 7
56.0495 26202.7 3
63.023 16646.5 2
65.0386 315999.6 38
67.0416 215746.8 26
77.0385 77109.2 9
78.0463 67435.5 8
79.0542 612154.1 75
81.0335 18759.9 2
89.0384 45571 5
90.0462 8980 1
91.0542 8108339.5 999
93.0448 20194.4 2
93.0699 81253 10
94.0414 16314 2
95.0491 521730.4 64
98.0057 23245 2
100.0215 52240.9 6
102.0464 97806 12
103.0542 205352.8 25
104.062 152352.4 18
105.0333 35528.9 4
105.0447 159115.1 19
105.0699 236244.6 29
107.0491 7774622.5 957
109.065 11599.5 1
115.0542 6551286 807
116.0304 30313.9 3
116.062 505604.8 62
117.0698 526110.6 64
119.0491 79239.5 9
119.0855 240031.3 29
120.0574 24504.3 3
121.0649 8590.3 1
125.0169 11443.5 1
128.062 72341.7 8
129.0696 25650.6 3
131.0415 14666.3 1
131.0493 54021.2 6
132.057 93249 11
133.0647 494519.2 60
134.0726 72498.5 8
135.0804 328104.2 40
143.0605 14958.7 1
145.065 24635.3 3
145.076 298384 36
147.0804 24819.2 3
148.0026 28812.2 3
155.0604 15690.9 1
161.032 25857.8 3
165.0545 137005.8 16
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