ACCESSION: MSBNK-LCSB-LU028606
RECORD_TITLE: Cloquintocet-mexyl; 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 286
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 10219
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10218
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Cloquintocet-mexyl
CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22ClNO3
CH$EXACT_MASS: 335.1288
CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12
CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3
CH$LINK: CAS
6343-10-8
CH$LINK: CHEBI
143155
CH$LINK: PUBCHEM
CID:93528
CH$LINK: INCHIKEY
COYBRKAVBMYYSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
84430
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 19.582 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 336.1361
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45586174
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: splash10-0ufr-0900000000-838a568f56bd6128c008
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.26
55.0541 C4H7+ 1 55.0542 -2.11
57.0699 C4H9+ 1 57.0699 -0.06
89.0386 C7H5+ 1 89.0386 -0.22
104.0494 C7H6N+ 1 104.0495 -0.85
116.0495 C8H6N+ 1 116.0495 -0.1
126.0338 C9H4N+ 1 126.0338 0.03
127.0417 C9H5N+ 1 127.0417 0.17
128.0495 C9H6N+ 1 128.0495 -0.16
129.0448 C7H10Cl+ 1 129.0466 -13.7
129.0573 C9H7N+ 1 129.0573 -0.26
134.06 C8H8NO+ 1 134.06 -0.07
137.0152 C8H6Cl+ 1 137.0153 -0.61
144.0444 C9H6NO+ 1 144.0444 0.32
145.0523 C9H7NO+ 1 145.0522 0.45
146.06 C9H8NO+ 2 146.06 -0.17
150.0106 C8H5ClN+ 2 150.0105 0.8
151.0183 C8H6ClN+ 2 151.0183 0
154.0399 C5H11ClO3+ 3 154.0391 5.28
156.0443 C10H6NO+ 2 156.0444 -0.38
157.0523 C10H7NO+ 2 157.0522 0.61
158.0602 C10H8NO+ 2 158.06 1.01
162.0105 C9H5ClN+ 2 162.0105 0
163.0066 C11HNO+ 1 163.0053 8.08
163.0183 C9H6ClN+ 2 163.0183 -0.26
164.0261 C9H7ClN+ 2 164.0262 -0.24
165.0103 C9H6ClO+ 1 165.0102 0.65
178.0055 C9H5ClNO+ 2 178.0054 0.4
179.0132 C9H6ClNO+ 2 179.0132 -0.01
180.021 C9H7ClNO+ 2 180.0211 -0.33
190.0057 C10H5ClNO+ 2 190.0054 1.24
190.0168 C11H7ClO+ 1 190.018 -6.25
191.0131 C10H6ClNO+ 2 191.0132 -0.58
192.0211 C10H7ClNO+ 2 192.0211 -0.08
194.0367 C10H9ClNO+ 2 194.0367 -0.11
208.0163 C10H7ClNO2+ 3 208.016 1.45
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0022 62531.5 5
55.0541 13648 1
57.0699 734783.8 68
89.0386 119562.1 11
104.0494 22800.8 2
116.0495 256662.4 23
126.0338 254967.6 23
127.0417 1434229.4 133
128.0495 451400.6 42
129.0448 77526.6 7
129.0573 180265.2 16
134.06 881049.5 82
137.0152 40691.5 3
144.0444 771873.8 71
145.0523 59308.9 5
146.06 162104.7 15
150.0106 24840 2
151.0183 10714096 999
154.0399 353514.6 32
156.0443 22385.8 2
157.0523 11961 1
158.0602 28255 2
162.0105 2986368 278
163.0066 62095.5 5
163.0183 436686.7 40
164.0261 518524.9 48
165.0103 34192.1 3
178.0055 430303.6 40
179.0132 7477139 697
180.021 1666044 155
190.0057 50076.1 4
190.0168 50158 4
191.0131 115745.9 10
192.0211 4043198.2 376
194.0367 187138.1 17
208.0163 38812.1 3
//
