ACCESSION: MSBNK-LCSB-LU024304
RECORD_TITLE: SR58611; 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 243
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 8021
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8019
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SR58611
CH$NAME: ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H26ClNO4
CH$EXACT_MASS: 403.1550
CH$SMILES: CCOC(=O)COC1=CC2=C(CCC(C2)NCC(O)C2=CC(Cl)=CC=C2)C=C1
CH$IUPAC: InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3
CH$LINK: PUBCHEM
CID:10408902
CH$LINK: INCHIKEY
RDJQCOBTKKAQAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8584339
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 15.271 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 404.1623
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20246853.75
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: splash10-053r-0900000000-3789e1c79544d6cc0880
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.79
53.0386 C4H5+ 1 53.0386 -0.04
55.0178 C3H3O+ 2 55.0178 -1.61
63.0228 C5H3+ 1 63.0229 -1.49
65.0385 C5H5+ 1 65.0386 -1.12
77.0383 C6H5+ 1 77.0386 -3.26
79.0541 C6H7+ 1 79.0542 -1.34
91.0542 C7H7+ 1 91.0542 -0.59
95.049 C6H7O+ 2 95.0491 -1.74
102.0464 C8H6+ 1 102.0464 -0.46
103.0542 C8H7+ 1 103.0542 -0.71
105.0698 C8H9+ 1 105.0699 -0.62
107.0492 C7H7O+ 2 107.0491 0.2
115.0541 C9H7+ 1 115.0542 -1.02
116.062 C9H8+ 1 116.0621 -0.65
117.0571 C8H7N+ 1 117.0573 -1.43
117.0698 C9H9+ 1 117.0699 -0.61
118.065 C8H8N+ 1 118.0651 -0.8
119.0729 C8H9N+ 1 119.073 -0.5
121.0647 C8H9O+ 2 121.0648 -1.07
125.0149 C7H6Cl+ 1 125.0153 -2.59
127.0309 C7H8Cl+ 1 127.0309 -0.04
127.0539 C10H7+ 1 127.0542 -2.19
128.062 C10H8+ 1 128.0621 -0.54
129.0698 C10H9+ 1 129.0699 -0.51
130.0777 C10H10+ 1 130.0777 -0.25
131.0854 C10H11+ 1 131.0855 -0.81
132.0571 C9H8O+ 2 132.057 0.9
133.0646 C9H9O+ 3 133.0648 -1.49
137.0154 C8H6Cl+ 1 137.0153 0.84
139.0309 C8H8Cl+ 1 139.0309 -0.34
141.0698 C11H9+ 2 141.0699 -0.78
142.0776 C11H10+ 2 142.0777 -0.86
143.0603 C8H12Cl+ 1 143.0622 -13.38
144.0569 C10H8O+ 3 144.057 -0.44
145.0647 C10H9O+ 3 145.0648 -0.52
146.0725 C10H10O+ 3 146.0726 -0.71
147.0803 C10H11O+ 3 147.0804 -1
154.0417 C8H9ClN+ 2 154.0418 -0.63
155.0603 C9H12Cl+ 1 155.0622 -12.24
157.0759 C9H14Cl+ 1 157.0779 -12.14
158.0728 C11H10O+ 3 158.0726 1
159.0803 C11H11O+ 3 159.0804 -1.01
169.076 C10H14Cl+ 1 169.0779 -10.72
172.088 C12H12O+ 3 172.0883 -1.78
174.091 C11H12NO+ 3 174.0913 -1.8
174.1038 C12H14O+ 3 174.1039 -0.76
175.1116 C12H15O+ 3 175.1117 -0.56
177.0908 C11H13O2+ 3 177.091 -1.08
179.07 C10H11O3+ 2 179.0703 -1.58
187.0752 C12H11O2+ 3 187.0754 -0.92
187.1117 C13H15O+ 3 187.1117 -0.48
191.1062 C12H15O2+ 3 191.1067 -2.33
204.0781 C12H12O3+ 3 204.0781 -0.04
205.0858 C12H13O3+ 3 205.0859 -0.61
207.1012 C12H15O3+ 3 207.1016 -1.95
233.117 C14H17O3+ 3 233.1172 -0.83
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
51.0229 7598.6 1
53.0386 22342.9 3
55.0178 13121.7 1
63.0228 8063.8 1
65.0385 10330.8 1
77.0383 8616.1 1
79.0541 72230.2 10
91.0542 2201763.8 319
95.049 10224.3 1
102.0464 12798 1
103.0542 238526.4 34
105.0698 183613.1 26
107.0492 9825 1
115.0541 180256.3 26
116.062 476580 69
117.0571 18805.2 2
117.0698 354267.3 51
118.065 563972.7 81
119.0729 1042644.6 151
121.0647 16999.8 2
125.0149 8513 1
127.0309 13187.8 1
127.0539 40660.6 5
128.062 1064076.6 154
129.0698 1642687.6 238
130.0777 24694.3 3
131.0854 6879143.5 999
132.0571 8385.5 1
133.0646 44002.6 6
137.0154 26164.5 3
139.0309 94182.7 13
141.0698 235235.5 34
142.0776 35879.5 5
143.0603 17346.1 2
144.0569 279094.3 40
145.0647 719087.1 104
146.0725 824018.8 119
147.0803 1773507 257
154.0417 977352.4 141
155.0603 196619.7 28
157.0759 2644973.5 384
158.0728 38695.9 5
159.0803 4099034.5 595
169.076 22922.7 3
172.088 27594.1 4
174.091 10559.8 1
174.1038 15145.7 2
175.1116 7081.1 1
177.0908 15470 2
179.07 12265.3 1
187.0752 13543.3 1
187.1117 17588.6 2
191.1062 31405.5 4
204.0781 40053.2 5
205.0858 369708 53
207.1012 7177.8 1
233.117 142352.6 20
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