ACCESSION: MSBNK-LCSB-LU024302
RECORD_TITLE: SR58611; LC-ESI-QFT; MS2; CE: 30; 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 8017
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8015
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16584986.75
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: splash10-001i-0591000000-f24a19979c6ec1e4b4d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -0.92
118.065 C8H8N+ 1 118.0651 -0.8
119.073 C8H9N+ 1 119.073 0.14
128.0623 C10H8+ 1 128.0621 2.2
129.0693 C10H9+ 2 129.0699 -4.3
131.0855 C10H11+ 1 131.0855 0.01
139.031 C8H8Cl+ 1 139.0309 0.43
145.0647 C10H9O+ 3 145.0648 -0.73
146.0725 C10H10O+ 3 146.0726 -1.02
147.0803 C10H11O+ 3 147.0804 -0.79
154.0418 C8H9ClN+ 2 154.0418 -0.24
156.0572 C8H11ClN+ 2 156.0575 -1.37
157.0649 C11H9O+ 3 157.0648 0.4
159.0804 C11H11O+ 3 159.0804 -0.24
168.0573 C9H11ClN+ 2 168.0575 -0.62
172.0523 C8H11ClNO+ 2 172.0524 -0.39
187.0753 C12H11O2+ 3 187.0754 -0.11
187.1115 C13H15O+ 3 187.1117 -1.21
191.1066 C12H15O2+ 3 191.1067 -0.42
205.0859 C12H13O3+ 3 205.0859 0.13
207.1016 C12H15O3+ 3 207.1016 0.33
233.1171 C14H17O3+ 3 233.1172 -0.5
260.1282 C15H18NO3+ 1 260.1281 0.46
358.1199 C20H21ClNO3+ 1 358.1204 -1.53
386.1518 C22H25ClNO3+ 1 386.1517 0.16
404.1624 C22H27ClNO4+ 1 404.1623 0.22
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
91.0541 17300.5 1
118.065 32347.5 2
119.073 26480.3 2
128.0623 23787.9 2
129.0693 48588.8 4
131.0855 381265.4 32
139.031 39578.7 3
145.0647 47747.1 4
146.0725 61781.2 5
147.0803 23936.8 2
154.0418 2484926.2 213
156.0572 22834.2 1
157.0649 228299.2 19
159.0804 4076625.8 350
168.0573 49975.1 4
172.0523 102255.9 8
187.0753 113302.3 9
187.1115 30179.4 2
191.1066 59723.2 5
205.0859 436809.4 37
207.1016 38064.2 3
233.1171 11618882 999
260.1282 16211.3 1
358.1199 18840 1
386.1518 1421840.4 122
404.1624 640671 55
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