ACCESSION: MSBNK-LCSB-LU026504
RECORD_TITLE: CP-114271; LC-ESI-QFT; MS2; CE: 60; 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 7239
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7236
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 19375733.25
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: splash10-066u-2900000000-87abbdb7c79717d9f4c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.23
53.0022 C3HO+ 1 53.0022 0.76
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -0.71
55.0543 C4H7+ 1 55.0542 0.46
63.0228 C5H3+ 1 63.0229 -1.31
65.0384 C5H5+ 1 65.0386 -3.47
67.0415 C4H5N+ 1 67.0417 -1.52
69.0334 C4H5O+ 1 69.0335 -0.83
77.0385 C6H5+ 1 77.0386 -1.38
78.0463 C6H6+ 1 78.0464 -1.2
79.0542 C6H7+ 1 79.0542 -0.86
81.0334 C5H5O+ 2 81.0335 -0.81
90.0463 C7H6+ 2 90.0464 -0.62
91.0542 C7H7+ 2 91.0542 -0.51
93.0447 C5H5N2+ 2 93.0447 0.18
93.0699 C7H9+ 2 93.0699 0.04
95.049 C6H7O+ 2 95.0491 -1.1
98.0057 C4H4NS+ 3 98.0059 -2.14
100.0215 C4H6NS+ 3 100.0215 -0.88
102.0464 C8H6+ 3 102.0464 -0.01
103.0542 C8H7+ 3 103.0542 -0.41
104.062 C8H8+ 3 104.0621 -0.81
105.0335 C7H5O+ 2 105.0335 -0.39
105.0445 C6H5N2+ 4 105.0447 -1.87
105.0699 C8H9+ 3 105.0699 -0.03
107.0491 C7H7O+ 2 107.0491 -0.66
109.0648 C7H9O+ 2 109.0648 0.34
115.0542 C9H7+ 3 115.0542 -0.49
116.0304 C2H9FO2S+ 4 116.0302 1.81
116.062 C9H8+ 3 116.0621 -0.65
117.0698 C9H9+ 3 117.0699 -0.61
118.0411 C8H6O+ 3 118.0413 -1.85
119.0855 C9H11+ 3 119.0855 -0.53
121.0647 C8H9O+ 3 121.0648 -1.07
128.0618 C10H8+ 3 128.0621 -1.73
129.0697 C10H9+ 3 129.0699 -1.1
131.0414 C5H5F2N2+ 4 131.0415 -1.24
131.0491 C9H7O+ 3 131.0491 -0.28
131.0602 C8H7N2+ 5 131.0604 -1.35
132.057 C9H8O+ 3 132.057 -0.02
133.0647 C9H9O+ 3 133.0648 -0.69
134.0725 C9H10O+ 3 134.0726 -0.77
135.0803 C9H11O+ 3 135.0804 -0.86
136.0366 C2H10F2O2S+ 3 136.0364 1.59
137.0596 C8H9O2+ 4 137.0597 -0.74
143.0602 C9H7N2+ 6 143.0604 -1.44
145.0759 C9H9N2+ 6 145.076 -0.54
146.0728 C10H10O+ 4 146.0726 1.28
147.0803 C10H11O+ 3 147.0804 -0.89
148.0025 C5H4F2NS+ 5 148.0027 -1.13
149.0961 C10H13O+ 3 149.0961 0.08
155.0603 C10H7N2+ 6 155.0604 -0.73
157.0762 C10H9N2+ 7 157.076 0.97
161.032 C6H4F3N2+ 4 161.0321 -0.56
165.0545 C9H9O3+ 5 165.0546 -0.57
168.0087 C5H5F3NS+ 5 168.0089 -1.26
175.0134 C6H5F2N2S+ 7 175.0136 -1.38
179.1065 C11H15O2+ 6 179.1067 -1.12
193.0859 C11H13O3+ 6 193.0859 -0.24
195.0198 C6H6F3N2S+ 6 195.0198 -0.35
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
51.023 9044.2 1
53.0022 12989.3 2
53.0386 32257.6 6
55.0178 63457.3 12
55.0543 5208.1 1
63.0228 8395 1
65.0384 30057.3 5
67.0415 54251 10
69.0334 16157.5 3
77.0385 38442.6 7
78.0463 7949.5 1
79.0542 179012 35
81.0334 12576.1 2
90.0463 5551.7 1
91.0542 5005510.5 999
93.0447 9786.3 1
93.0699 68482.9 13
95.049 90098.3 17
98.0057 9770 1
100.0215 95862.7 19
102.0464 10704.6 2
103.0542 79048.4 15
104.062 37760.9 7
105.0335 124926.2 24
105.0445 25164.4 5
105.0699 225780.7 45
107.0491 4914167 980
109.0648 11202.6 2
115.0542 2162751.8 431
116.0304 13047.2 2
116.062 121290.6 24
117.0698 970074.4 193
118.0411 9331.5 1
119.0855 2777884.8 554
121.0647 16899 3
128.0618 36861.7 7
129.0697 145576.6 29
131.0414 17297.8 3
131.0491 8357.1 1
131.0602 6234.2 1
132.057 184589.1 36
133.0647 205964.9 41
134.0725 241013.1 48
135.0803 1545142.1 308
136.0366 37213.9 7
137.0596 12280.2 2
143.0602 8424.8 1
145.0759 1412740.1 281
146.0728 12535.6 2
147.0803 2464869.8 491
148.0025 17060 3
149.0961 8388.8 1
155.0603 10488.3 2
157.0762 6122 1
161.032 53395.7 10
165.0545 3392673.8 677
168.0087 10263.3 2
175.0134 19371.2 3
179.1065 13516.8 2
193.0859 241328.7 48
195.0198 127173.1 25
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