ACCESSION: MSBNK-LCSB-LU026505
RECORD_TITLE: CP-114271; LC-ESI-QFT; MS2; CE: 75; 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 7214
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7212
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 18701630
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: splash10-066u-3900000000-9b7b22b374a2fb75cc16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.56
51.023 C4H3+ 1 51.0229 0.78
53.0021 C3HO+ 1 53.0022 -0.82
53.0386 C4H5+ 1 53.0386 0.32
55.0178 C3H3O+ 1 55.0178 -0.29
56.0495 C3H6N+ 1 56.0495 -0.17
63.023 C5H3+ 1 63.0229 0.81
65.0385 C5H5+ 1 65.0386 -1.12
67.0416 C4H5N+ 1 67.0417 -0.72
69.0335 C4H5O+ 1 69.0335 -0.16
77.0385 C6H5+ 1 77.0386 -1.28
78.0464 C6H6+ 1 78.0464 -0.51
79.0542 C6H7+ 1 79.0542 -0.76
81.0335 C5H5O+ 2 81.0335 -0.15
89.0385 C7H5+ 2 89.0386 -0.82
91.0542 C7H7+ 2 91.0542 -0.25
93.0448 C5H5N2+ 2 93.0447 1.33
93.0699 C7H9+ 2 93.0699 0.37
95.0491 C6H7O+ 2 95.0491 -0.38
98.0058 C4H4NS+ 3 98.0059 -0.74
100.0215 C4H6NS+ 3 100.0215 -0.5
102.0465 C8H6+ 3 102.0464 0.96
103.0542 C8H7+ 3 103.0542 0.03
104.062 C8H8+ 3 104.0621 -0.37
105.0335 C7H5O+ 2 105.0335 -0.17
105.0447 C6H5N2+ 4 105.0447 -0.05
105.0699 C8H9+ 3 105.0699 0.04
107.0491 C7H7O+ 2 107.0491 -0.37
109.065 C7H9O+ 2 109.0648 1.74
115.0542 C9H7+ 3 115.0542 -0.29
116.0303 C2H9FO2S+ 4 116.0302 1.42
116.062 C9H8+ 3 116.0621 -0.65
117.0698 C9H9+ 3 117.0699 -0.61
119.0492 C8H7O+ 3 119.0491 0.38
119.0855 C9H11+ 3 119.0855 -0.21
120.0571 C8H8O+ 3 120.057 1.17
121.0646 C8H9O+ 3 121.0648 -1.33
125.0169 C5H5N2S+ 3 125.0168 1.07
128.0619 C10H8+ 3 128.0621 -1.02
129.0697 C10H9+ 3 129.0699 -1.46
131.0414 C5H5F2N2+ 4 131.0415 -1.01
131.0492 C9H7O+ 3 131.0491 0.07
131.0602 C8H7N2+ 5 131.0604 -1.7
132.057 C9H8O+ 3 132.057 -0.02
133.0647 C9H9O+ 3 133.0648 -0.46
134.0726 C9H10O+ 3 134.0726 -0.43
135.0804 C9H11O+ 3 135.0804 -0.52
136.0365 C2H10F2O2S+ 3 136.0364 1.03
143.0605 C9H7N2+ 6 143.0604 0.7
145.076 C9H9N2+ 6 145.076 -0.44
147.0804 C10H11O+ 3 147.0804 -0.37
148.0026 C5H4F2NS+ 5 148.0027 -0.92
155.0601 C10H7N2+ 6 155.0604 -1.91
161.0321 C6H4F3N2+ 4 161.0321 0
165.0546 C9H9O3+ 5 165.0546 -0.2
168.0088 C5H5F3NS+ 4 168.0089 -0.62
195.0197 C6H6F3N2S+ 6 195.0198 -0.43
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
50.0151 9099.9 1
51.023 9863.1 1
53.0021 23097.4 3
53.0386 68582.6 9
55.0178 55228.3 7
56.0495 14532.6 1
63.023 13602.1 1
65.0385 105364.6 14
67.0416 150214 20
69.0335 7423.1 1
77.0385 45050 6
78.0464 27016.8 3
79.0542 332258.5 44
81.0335 19020.3 2
89.0385 18367.8 2
91.0542 6659699 900
93.0448 17405.7 2
93.0699 92028.7 12
95.0491 196118.3 26
98.0058 12774.7 1
100.0215 108664.1 14
102.0465 49553.4 6
103.0542 164405.4 22
104.062 103078 13
105.0335 82122.5 11
105.0447 75203.8 10
105.0699 188518 25
107.0491 7390370 999
109.065 13915.9 1
115.0542 5182566.5 700
116.0303 24257.2 3
116.062 330396.1 44
117.0698 929828.1 125
119.0492 81857.8 11
119.0855 990329.2 133
120.0571 11363.1 1
121.0646 19037.3 2
125.0169 9505.4 1
128.0619 62576.6 8
129.0697 59434.2 8
131.0414 24390.9 3
131.0492 21984.8 2
131.0602 8426.3 1
132.057 143435 19
133.0647 388884 52
134.0726 143415.4 19
135.0804 1002300.6 135
136.0365 21879.1 2
143.0605 12730.6 1
145.076 913728 123
147.0804 319522.9 43
148.0026 24255.1 3
155.0601 13165.8 1
161.0321 51953 7
165.0546 900403 121
168.0088 10491.6 1
195.0197 23825.2 3
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