ACCESSION: MSBNK-LCSB-LU076302
RECORD_TITLE: 2,2`-(3-Chlorophenylimino)diethanol; 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 763
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8092
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8090
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,2'-(3-Chlorophenylimino)diethanol
CH$NAME: 3-Chloro-N,N-bis(2-hydroxyethyl)aniline
CH$NAME: 2-[3-chloro-N-(2-hydroxyethyl)anilino]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄ClNO₂
CH$EXACT_MASS: 215.0713
CH$SMILES: OCCN(CCO)C1=CC(Cl)=CC=C1
CH$IUPAC: InChI=1S/C10H14ClNO2/c11-9-2-1-3-10(8-9)12(4-6-13)5-7-14/h1-3,8,13-14H,4-7H2
CH$LINK: CAS 92-00-2
CH$LINK: PUBCHEM CID:66688
CH$LINK: INCHIKEY MVQUJEUCFOGFJU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60054

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 15.559 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 216.0786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5487530.875
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$SPLASH: splash10-014i-0980000000-63a20b500b9bca39d20c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 1.48
  110.9996 C6H4Cl+ 1 110.9996 -0.02
  117.0573 C8H7N+ 1 117.0573 -0.18
  118.0652 C8H8N+ 1 118.0651 0.76
  119.073 C8H9N+ 1 119.073 0.08
  128.0262 C6H7ClN+ 2 128.0262 0.3
  130.0652 C9H8N+ 1 130.0651 0.41
  132.0808 C9H10N+ 1 132.0808 0.11
  138.0105 C7H5ClN+ 2 138.0105 -0.28
  144.0808 C10H10N+ 1 144.0808 0.38
  145.0886 C10H11N+ 1 145.0886 0.08
  152.026 C8H7ClN+ 1 152.0262 -0.69
  153.034 C8H8ClN+ 1 153.034 0.13
  154.0418 C8H9ClN+ 1 154.0418 0.04
  155.0498 C8H10ClN+ 1 155.0496 1.34
  163.0991 C10H13NO+ 1 163.0992 -0.36
  171.0447 C8H10ClNO+ 1 171.0445 1.16
  172.0524 C8H11ClNO+ 1 172.0524 0.01
  174.0543 C10H8NO2+ 1 174.055 -3.54
  180.0575 C10H11ClN+ 1 180.0575 0.15
  198.0681 C10H13ClNO+ 1 198.068 0.19
  216.0786 C10H15ClNO2+ 1 216.0786 0.11
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  91.0544 5017.3 1
  110.9996 3053.9 1
  117.0573 4979.2 1
  118.0652 6311.9 2
  119.073 45951.8 15
  128.0262 6686.6 2
  130.0652 5323.9 1
  132.0808 53689.8 17
  138.0105 14171.2 4
  144.0808 22235.4 7
  145.0886 71199 23
  152.026 19333.5 6
  153.034 111280.3 36
  154.0418 761228.2 251
  155.0498 3051.8 1
  163.0991 63880.1 21
  171.0447 31859.9 10
  172.0524 182907.6 60
  174.0543 5150.3 1
  180.0575 305933.7 101
  198.0681 1429834.9 473
  216.0786 3017974.2 999
//