ACCESSION: MSBNK-LCSB-LU024305
RECORD_TITLE: SR58611; 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 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 8004
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8002
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 20565413.75
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: splash10-057l-1900000000-163a7d09d5f255340bbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.01
53.0386 C4H5+ 1 53.0386 1.04
55.0179 C3H3O+ 2 55.0178 0.82
63.0228 C5H3+ 1 63.0229 -1.92
65.0385 C5H5+ 1 65.0386 -1.01
75.0228 C6H3+ 1 75.0229 -1.06
77.0386 C6H5+ 1 77.0386 0.11
79.0542 C6H7+ 1 79.0542 -0.95
90.0465 C7H6+ 1 90.0464 1.58
91.0542 C7H7+ 1 91.0542 -0.09
92.062 C7H8+ 1 92.0621 -0.32
95.0491 C6H7O+ 2 95.0491 -0.86
102.0465 C8H6+ 1 102.0464 0.52
103.0542 C8H7+ 1 103.0542 -0.12
104.0495 C7H6N+ 1 104.0495 -0.2
104.0619 C8H8+ 1 104.0621 -1.47
105.0699 C8H9+ 1 105.0699 -0.11
107.0491 C7H7O+ 2 107.0491 -0.02
115.0542 C9H7+ 1 115.0542 0.11
116.0621 C9H8+ 1 116.0621 0.14
117.0574 C8H7N+ 1 117.0573 1.05
117.0699 C9H9+ 1 117.0699 -0.15
118.0651 C8H8N+ 1 118.0651 -0.22
119.073 C8H9N+ 1 119.073 0.07
121.0647 C8H9O+ 2 121.0648 -0.7
125.0152 C7H6Cl+ 1 125.0153 -0.7
126.046 C10H6+ 2 126.0464 -3.51
127.0309 C7H8Cl+ 1 127.0309 -0.22
127.0542 C10H7+ 1 127.0542 -0.39
128.0621 C10H8+ 1 128.0621 0.05
129.0698 C10H9+ 1 129.0699 -0.4
130.0777 C10H10+ 1 130.0777 -0.25
131.0492 C9H7O+ 2 131.0491 0.54
131.0855 C10H11+ 1 131.0855 -0.23
132.0571 C9H8O+ 2 132.057 1.36
133.0647 C9H9O+ 2 133.0648 -0.46
137.0153 C8H6Cl+ 1 137.0153 0.4
139.0309 C8H8Cl+ 1 139.0309 -0.23
141.0698 C11H9+ 1 141.0699 -0.45
142.0776 C11H10+ 2 142.0777 -0.65
143.0602 C8H12Cl+ 1 143.0622 -13.8
144.057 C10H8O+ 2 144.057 0.2
145.0648 C10H9O+ 2 145.0648 0.01
146.0726 C10H10O+ 3 146.0726 -0.29
147.0804 C10H11O+ 3 147.0804 -0.48
154.0418 C8H9ClN+ 2 154.0418 -0.24
155.0604 C9H12Cl+ 1 155.0622 -11.94
156.0572 C11H8O+ 2 156.057 1.36
157.076 C9H14Cl+ 1 157.0779 -11.75
158.0727 C11H10O+ 3 158.0726 0.71
159.0804 C11H11O+ 3 159.0804 -0.33
161.0963 C11H13O+ 3 161.0961 1.03
169.0757 C10H14Cl+ 2 169.0779 -12.52
172.088 C12H12O+ 3 172.0883 -1.6
174.0911 C11H12NO+ 3 174.0913 -1.62
179.0702 C10H11O3+ 2 179.0703 -0.13
204.0782 C12H12O3+ 3 204.0781 0.71
205.0859 C12H13O3+ 3 205.0859 -0.16
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
51.0229 6821.2 1
53.0386 39653.7 10
55.0179 12503.9 3
63.0228 8956.4 2
65.0385 31823.5 8
75.0228 5616.1 1
77.0386 12590 3
79.0542 74370.6 20
90.0465 4936 1
91.0542 3626512.5 995
92.062 8369 2
95.0491 24693.6 6
102.0465 35461.9 9
103.0542 385818.7 105
104.0495 16986.6 4
104.0619 6405.7 1
105.0699 159576.5 43
107.0491 44369.8 12
115.0542 440264.9 120
116.0621 900461.9 247
117.0574 43103 11
117.0699 603418.6 165
118.0651 587771.6 161
119.073 1221629.2 335
121.0647 23190.2 6
125.0152 12776.4 3
126.046 5752.8 1
127.0309 11551.9 3
127.0542 126470.8 34
128.0621 3639176.5 999
129.0698 2198703 603
130.0777 33019.8 9
131.0492 305058.2 83
131.0855 3130785.2 859
132.0571 25030.9 6
133.0647 41725.4 11
137.0153 26754.3 7
139.0309 40998.5 11
141.0698 186484.3 51
142.0776 41757.2 11
143.0602 25189.9 6
144.057 300619.4 82
145.0648 1192091.2 327
146.0726 542335.4 148
147.0804 1522824.2 418
154.0418 232278.4 63
155.0604 671397.2 184
156.0572 6838.2 1
157.076 2249788.5 617
158.0727 28424 7
159.0804 730564.1 200
161.0963 5669 1
169.0757 14211.4 3
172.088 8800.3 2
174.0911 7296.9 2
179.0702 4959.3 1
204.0782 11997.8 3
205.0859 31595 8
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