ACCESSION: MSBNK-LCSB-LU076306
RECORD_TITLE: 2,2`-(3-Chlorophenylimino)diethanol; 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 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 8088
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8086
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 15.559 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 5770028.75
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$SPLASH: splash10-014i-0900000000-4ac322c01e3d24c9b7d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.61
  53.0386 C4H5+ 1 53.0386 0.18
  75.0229 C6H3+ 1 75.0229 -0.73
  77.0386 C6H5+ 1 77.0386 -0.13
  86.9997 C4H4Cl+ 1 86.9996 1.14
  91.0542 C7H7+ 1 91.0542 0.06
  92.0621 C7H8+ 1 92.0621 -0.02
  93.0574 C6H7N+ 1 93.0573 0.6
  95.0492 C6H7O+ 2 95.0491 0.29
  98.9996 C5H4Cl+ 1 98.9996 -0.12
  102.0464 C8H6+ 1 102.0464 0.43
  103.0542 C8H7+ 1 103.0542 0.15
  104.0495 C7H6N+ 1 104.0495 -0.01
  105.0573 C7H7N+ 1 105.0573 0.31
  106.0651 C7H8N+ 1 106.0651 0.13
  109.0647 C7H9O+ 2 109.0648 -0.62
  110.9996 C6H4Cl+ 1 110.9996 0.25
  112.0075 C6H5Cl+ 1 112.0074 0.22
  113.0155 C6H6Cl+ 1 113.0153 1.87
  115.0543 C9H7+ 1 115.0542 0.45
  116.0495 C8H6N+ 1 116.0495 0.38
  117.0573 C8H7N+ 1 117.0573 0.28
  118.0651 C8H8N+ 1 118.0651 -0.15
  119.073 C8H9N+ 1 119.073 0.08
  125.0151 C7H6Cl+ 1 125.0153 -1.2
  126.0106 C6H5ClN+ 2 126.0105 0.37
  127.0183 C6H6ClN+ 2 127.0183 -0.09
  128.0261 C6H7ClN+ 2 128.0262 -0.18
  129.0101 C6H6ClO+ 1 129.0102 -0.47
  130.0651 C9H8N+ 1 130.0651 0.17
  131.073 C9H9N+ 1 131.073 0.08
  132.0808 C9H10N+ 1 132.0808 0.11
  134.0595 C8H8NO+ 1 134.06 -3.88
  137.0151 C8H6Cl+ 1 137.0153 -1.44
  138.0105 C7H5ClN+ 2 138.0105 0.16
  139.0057 C9HNO+ 1 139.0053 3.48
  140.0261 C7H7ClN+ 2 140.0262 -0.04
  143.0729 C10H9N+ 1 143.073 -0.05
  144.0808 C10H10N+ 1 144.0808 0.06
  145.0886 C10H11N+ 1 145.0886 -0.03
  151.0183 C8H6ClN+ 1 151.0183 0.09
  152.0262 C8H7ClN+ 1 152.0262 0.11
  153.034 C8H8ClN+ 1 153.034 0.23
  154.0418 C8H9ClN+ 1 154.0418 -0.06
  164.0261 C9H7ClN+ 1 164.0262 -0.18
  166.0418 C9H9ClN+ 1 166.0418 0.22
  180.0576 C10H11ClN+ 1 180.0575 0.83
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  51.0229 2339.4 1
  53.0386 18392.8 12
  75.0229 25718.2 17
  77.0386 8805.2 5
  86.9997 22307.6 15
  91.0542 149384.7 101
  92.0621 79544.6 54
  93.0574 96176.4 65
  95.0492 54612.7 37
  98.9996 18591.5 12
  102.0464 11949.3 8
  103.0542 23170.5 15
  104.0495 235559.3 160
  105.0573 32230.9 21
  106.0651 4925.5 3
  109.0647 3490.2 2
  110.9996 12328.5 8
  112.0075 51598 35
  113.0155 12164.3 8
  115.0543 13595.6 9
  116.0495 4886.9 3
  117.0573 205114 139
  118.0651 1468226.8 999
  119.073 632440.2 430
  125.0151 12000.5 8
  126.0106 24232 16
  127.0183 54364.1 36
  128.0261 26637.4 18
  129.0101 60122.9 40
  130.0651 98131.2 66
  131.073 5761.5 3
  132.0808 208647.3 141
  134.0595 3322.7 2
  137.0151 4249.9 2
  138.0105 19128.4 13
  139.0057 89451.7 60
  140.0261 674118 458
  143.0729 13345.8 9
  144.0808 92068 62
  145.0886 14254.8 9
  151.0183 20013.2 13
  152.0262 182096.4 123
  153.034 43672.9 29
  154.0418 331707.2 225
  164.0261 25579.8 17
  166.0418 13029.1 8
  180.0576 2214.3 1
//