ACCESSION: MSBNK-LCSB-LU026556
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 3461
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3459
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 NEGATIVE
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 13.754 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 403.0945
MS$FOCUSED_ION: PRECURSOR_M/Z 403.0945
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8913315.595703
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: splash10-0a4i-9100000000-662cba9ec2b1fc7e7a97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.49
57.9757 CNS- 1 57.9757 -0.3
66.0349 C4H4N- 1 66.0349 0.06
68.0506 C4H6N- 1 68.0506 0.14
68.9958 CF3- 1 68.9958 0.49
81.9757 C3NS- 2 81.9757 0.51
84.0455 C4H6NO- 2 84.0455 0.41
84.9755 C3HOS- 2 84.9754 1.89
93.0346 C6H5O- 2 93.0346 0.58
95.0502 C6H7O- 2 95.0502 0.11
98.0071 C4H4NS- 3 98.007 1.57
100.968 CF3S- 1 100.9678 1.32
106.0425 C7H6O- 2 106.0424 0.37
107.0503 C7H7O- 2 107.0502 0.31
108.0217 C6H4O2- 3 108.0217 -0.01
114.9515 FO4S- 1 114.9507 7.54
119.0502 C8H7O- 3 119.0502 0.02
123.0026 C5H3N2S- 3 123.0022 2.96
123.0452 C7H7O2- 3 123.0452 0.08
131.0506 C9H7O- 4 131.0502 2.48
132.058 C9H8O- 3 132.0581 -0.17
133.0659 C9H9O- 3 133.0659 0.32
135.0456 C8H7O2- 5 135.0452 3.02
135.0816 C9H11O- 3 135.0815 0.81
138.0325 C7H6O3- 4 138.0322 1.98
151.9788 C4HF3NS- 2 151.9787 0.21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.9804 2636342.2 999
57.9757 40157.5 15
66.0349 9667.3 3
68.0506 25985.7 9
68.9958 577330.7 218
81.9757 63858.5 24
84.0455 12351.7 4
84.9755 4255.7 1
93.0346 13734.6 5
95.0502 14267.9 5
98.0071 13023.8 4
100.968 5087.9 1
106.0425 45769.4 17
107.0503 56795.1 21
108.0217 13744.1 5
114.9515 2725.4 1
119.0502 90184.6 34
123.0026 3958.4 1
123.0452 11623.6 4
131.0506 2920.6 1
132.058 14334 5
133.0659 119064.1 45
135.0456 3714.9 1
135.0816 4701.8 1
138.0325 8005.6 3
151.9788 88209.1 33
//
