ACCESSION: MSBNK-LCSB-LU024303
RECORD_TITLE: SR58611; LC-ESI-QFT; MS2; CE: 45; 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 8035
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8032
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 25062792.5
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$SPLASH: splash10-0a59-0910000000-3f427d703cc869b3af66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 0.11
  91.0542 C7H7+ 1 91.0542 -0.09
  103.0542 C8H7+ 1 103.0542 0.11
  105.0699 C8H9+ 1 105.0699 0.55
  115.0541 C9H7+ 1 115.0542 -1.29
  116.0621 C9H8+ 1 116.0621 0.07
  117.0699 C9H9+ 1 117.0699 0.3
  118.0651 C8H8N+ 1 118.0651 -0.16
  119.073 C8H9N+ 1 119.073 0.2
  127.0544 C10H7+ 1 127.0542 1.11
  128.0618 C10H8+ 1 128.0621 -1.73
  129.0699 C10H9+ 1 129.0699 -0.04
  131.0855 C10H11+ 1 131.0855 0.12
  133.0647 C9H9O+ 2 133.0648 -0.57
  139.031 C8H8Cl+ 1 139.0309 0.43
  141.0699 C11H9+ 1 141.0699 0.2
  142.0775 C11H10+ 2 142.0777 -1.18
  144.057 C10H8O+ 2 144.057 0.41
  145.0649 C10H9O+ 2 145.0648 0.43
  146.0726 C10H10O+ 3 146.0726 -0.08
  147.0804 C10H11O+ 3 147.0804 -0.06
  154.0418 C8H9ClN+ 2 154.0418 0.06
  155.0604 C9H12Cl+ 1 155.0622 -11.35
  157.0761 C9H14Cl+ 1 157.0779 -10.98
  159.0804 C11H11O+ 3 159.0804 -0.14
  168.0575 C9H11ClN+ 2 168.0575 0.38
  169.0759 C10H14Cl+ 1 169.0779 -11.62
  172.0881 C12H12O+ 3 172.0883 -0.72
  174.0915 C11H12NO+ 2 174.0913 0.83
  174.1035 C12H14O+ 3 174.1039 -2.25
  175.1117 C12H15O+ 3 175.1117 -0.22
  177.0912 C11H13O2+ 3 177.091 0.9
  187.0753 C12H11O2+ 3 187.0754 -0.11
  187.1119 C13H15O+ 3 187.1117 0.82
  191.1066 C12H15O2+ 3 191.1067 -0.34
  205.086 C12H13O3+ 3 205.0859 0.43
  207.1018 C12H15O3+ 3 207.1016 0.92
  233.1172 C14H17O3+ 3 233.1172 -0.04
  358.1201 C20H21ClNO3+ 1 358.1204 -1.11
  386.1521 C22H25ClNO3+ 1 386.1517 1.02
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  79.0542 22480.8 2
  91.0542 462567.6 42
  103.0542 76873.8 7
  105.0699 51475.7 4
  115.0541 49251.4 4
  116.0621 71957.1 6
  117.0699 105712.4 9
  118.0651 282416.3 25
  119.073 380332.8 34
  127.0544 18892.5 1
  128.0618 128504.7 11
  129.0699 447794.8 40
  131.0855 5397955 492
  133.0647 11439 1
  139.031 130806.5 11
  141.0699 146141.4 13
  142.0775 11222.8 1
  144.057 108448.5 9
  145.0649 318734.9 29
  146.0726 495351.6 45
  147.0804 577310.7 52
  154.0418 2411224.5 220
  155.0604 28788.9 2
  157.0761 927862.1 84
  159.0804 10939899 999
  168.0575 16029 1
  169.0759 11365.7 1
  172.0881 16547 1
  174.0915 15467.4 1
  174.1035 22654.1 2
  175.1117 19778 1
  177.0912 34072.3 3
  187.0753 119911.9 10
  187.1119 72414.2 6
  191.1066 99528.2 9
  205.086 1333423.5 121
  207.1018 34497.4 3
  233.1172 3029282.2 276
  358.1201 11037.6 1
  386.1521 27373 2
//