ACCESSION: MSBNK-LCSB-LU076303
RECORD_TITLE: 2,2`-(3-Chlorophenylimino)diethanol; 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 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 8104
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8103
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 15.559 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 6865013.6875
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$SPLASH: splash10-0udi-0900000000-0915ef1993c1ced7d41d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0227 C6H3+ 1 75.0229 -2.56
  91.0541 C7H7+ 1 91.0542 -1.45
  93.0572 C6H7N+ 1 93.0573 -0.96
  103.0542 C8H7+ 1 103.0542 -0.66
  113.0153 C6H6Cl+ 1 113.0153 0.79
  117.0572 C8H7N+ 1 117.0573 -1.16
  118.065 C8H8N+ 1 118.0651 -0.99
  119.0729 C8H9N+ 1 119.073 -0.24
  128.0261 C6H7ClN+ 2 128.0262 -0.3
  130.0651 C9H8N+ 1 130.0651 -0.42
  132.0807 C9H10N+ 1 132.0808 -0.24
  138.0104 C7H5ClN+ 2 138.0105 -0.39
  139.0049 C9HNO+ 1 139.0053 -2.45
  140.0261 C7H7ClN+ 2 140.0262 -0.47
  144.0807 C10H10N+ 2 144.0808 -0.25
  145.0885 C10H11N+ 1 145.0886 -0.45
  151.0185 C8H6ClN+ 1 151.0183 1.4
  152.0262 C8H7ClN+ 1 152.0262 0.01
  153.034 C8H8ClN+ 1 153.034 -0.07
  154.0417 C8H9ClN+ 1 154.0418 -0.65
  155.0492 C8H10ClN+ 1 155.0496 -2.6
  162.0914 C10H12NO+ 1 162.0913 0.28
  163.099 C10H13NO+ 1 163.0992 -1.02
  164.0263 C9H7ClN+ 1 164.0262 0.75
  165.0338 C9H8ClN+ 1 165.034 -1.36
  170.0367 C8H9ClNO+ 1 170.0367 -0.2
  171.0445 C8H10ClNO+ 1 171.0445 -0.54
  172.0523 C8H11ClNO+ 1 172.0524 -0.61
  174.0541 C10H8NO2+ 1 174.055 -4.68
  178.0416 C10H9ClN+ 1 178.0418 -0.99
  180.0574 C10H11ClN+ 1 180.0575 -0.53
  198.0679 C10H13ClNO+ 1 198.068 -0.35
  216.0785 C10H15ClNO2+ 1 216.0786 -0.39
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  75.0227 3123.3 1
  91.0541 13062.8 5
  93.0572 5891.1 2
  103.0542 5984.3 2
  113.0153 3514.1 1
  117.0572 36314.4 15
  118.065 65973 27
  119.0729 336082.4 140
  128.0261 37818.6 15
  130.0651 42882.8 17
  132.0807 249351.5 104
  138.0104 75777.4 31
  139.0049 3014.1 1
  140.0261 143583.9 59
  144.0807 81651.8 34
  145.0885 190773 79
  151.0185 9495.4 3
  152.0262 58173.8 24
  153.034 278335.8 116
  154.0417 2394855.5 999
  155.0492 11920.5 4
  162.0914 8506 3
  163.099 56112.4 23
  164.0263 9999.7 4
  165.0338 5362.5 2
  170.0367 3758.8 1
  171.0445 66626.4 27
  172.0523 148396.7 61
  174.0541 11418.6 4
  178.0416 6994.1 2
  180.0574 350474.3 146
  198.0679 932539.6 389
  216.0785 472864.4 197
//