ACCESSION: MSBNK-LCSB-LU024306
RECORD_TITLE: SR58611; 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 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 7982
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7980
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 19640756
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$SPLASH: splash10-004i-1900000000-5a0950cd2d4085fb9aa8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.89
  51.023 C4H3+ 1 51.0229 2.35
  53.0386 C4H5+ 1 53.0386 0.68
  55.0178 C3H3O+ 2 55.0178 -0.36
  63.0229 C5H3+ 1 63.0229 0.02
  65.0385 C5H5+ 1 65.0386 -0.77
  75.0228 C6H3+ 1 75.0229 -1.78
  77.0384 C6H5+ 1 77.0386 -2.27
  79.0542 C6H7+ 1 79.0542 -0.95
  89.0383 C7H5+ 1 89.0386 -2.88
  91.0542 C7H7+ 1 91.0542 -0.17
  92.062 C7H8+ 1 92.0621 -0.73
  95.0491 C6H7O+ 2 95.0491 -0.46
  102.0464 C8H6+ 1 102.0464 -0.38
  103.0542 C8H7+ 1 103.0542 -0.12
  104.0494 C7H6N+ 1 104.0495 -0.78
  104.062 C8H8+ 1 104.0621 -0.52
  105.0699 C8H9+ 1 105.0699 0.11
  107.0491 C7H7O+ 2 107.0491 -0.3
  115.0542 C9H7+ 1 115.0542 -0.09
  116.062 C9H8+ 1 116.0621 -0.12
  117.0573 C8H7N+ 1 117.0573 -0.39
  117.0699 C9H9+ 1 117.0699 -0.22
  118.0651 C8H8N+ 1 118.0651 -0.48
  119.0729 C8H9N+ 1 119.073 -0.06
  121.0645 C8H9O+ 2 121.0648 -2.78
  125.0153 C7H6Cl+ 1 125.0153 0.09
  126.0464 C10H6+ 1 126.0464 0.06
  127.0542 C10H7+ 1 127.0542 0.09
  128.062 C10H8+ 1 128.0621 -0.42
  129.0697 C10H9+ 1 129.0699 -0.99
  130.0774 C10H10+ 2 130.0777 -2.36
  131.0491 C9H7O+ 2 131.0491 -0.16
  131.0855 C10H11+ 1 131.0855 -0.58
  132.0569 C9H8O+ 2 132.057 -0.14
  133.0648 C9H9O+ 2 133.0648 -0.11
  137.0152 C8H6Cl+ 1 137.0153 -0.05
  139.0306 C8H8Cl+ 1 139.0309 -1.87
  141.0698 C11H9+ 1 141.0699 -0.34
  142.0776 C11H10+ 2 142.0777 -0.75
  143.0605 C8H12Cl+ 1 143.0622 -11.67
  144.057 C10H8O+ 2 144.057 0.2
  145.0647 C10H9O+ 3 145.0648 -0.31
  146.0726 C10H10O+ 3 146.0726 -0.29
  147.0803 C10H11O+ 3 147.0804 -0.69
  154.0416 C8H9ClN+ 2 154.0418 -1.23
  155.0603 C9H12Cl+ 1 155.0622 -12.24
  157.076 C9H14Cl+ 1 157.0779 -11.85
  158.0727 C11H10O+ 3 158.0726 0.32
  159.0804 C11H11O+ 3 159.0804 -0.53
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  50.0151 8442.4 1
  51.023 13166.5 1
  53.0386 57281.6 8
  55.0178 12951.5 1
  63.0229 14505.1 2
  65.0385 86154.1 13
  75.0228 9945 1
  77.0384 22808.4 3
  79.0542 44479.8 6
  89.0383 12664 1
  91.0542 4049466.2 613
  92.062 25727 3
  95.0491 62065.9 9
  102.0464 65928.9 9
  103.0542 533099.4 80
  104.0494 47487.4 7
  104.062 14287.5 2
  105.0699 104045.3 15
  107.0491 102958.6 15
  115.0542 838007.2 126
  116.062 1168321 176
  117.0573 56518.1 8
  117.0699 677049.4 102
  118.0651 718497.4 108
  119.0729 983910.3 148
  121.0645 19192.2 2
  125.0153 13759.7 2
  126.0464 26863.7 4
  127.0542 385879.7 58
  128.062 6598318 999
  129.0697 1702506.9 257
  130.0774 28615.7 4
  131.0491 492723.9 74
  131.0855 930795.3 140
  132.0569 55451.1 8
  133.0648 34909.9 5
  137.0152 17040 2
  139.0306 13061.6 1
  141.0698 138115.7 20
  142.0776 32828.3 4
  143.0605 22441.7 3
  144.057 216752.2 32
  145.0647 1568086 237
  146.0726 243727.7 36
  147.0803 698752.1 105
  154.0416 39855.9 6
  155.0603 1175469.8 177
  157.076 939945 142
  158.0727 13110.6 1
  159.0804 108758.1 16
//