ACCESSION: MSBNK-LCSB-LU076304
RECORD_TITLE: 2,2`-(3-Chlorophenylimino)diethanol; LC-ESI-QFT; MS2; CE: 60; 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 8113
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8111
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6923108.5
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$SPLASH: splash10-0udi-0900000000-d0e63d7fa21ba4055144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.97
  77.0385 C6H5+ 1 77.0386 -1.32
  86.9997 C4H4Cl+ 1 86.9996 1.49
  91.0542 C7H7+ 1 91.0542 0.14
  92.0621 C7H8+ 1 92.0621 -0.02
  93.0574 C6H7N+ 1 93.0573 1.01
  95.0491 C6H7O+ 2 95.0491 -0.12
  103.0542 C8H7+ 1 103.0542 0.08
  104.0494 C7H6N+ 1 104.0495 -0.82
  110.9996 C6H4Cl+ 1 110.9996 0.19
  112.0076 C6H5Cl+ 1 112.0074 1.71
  113.0152 C6H6Cl+ 1 113.0153 -0.49
  117.0573 C8H7N+ 1 117.0573 0.08
  118.0651 C8H8N+ 1 118.0651 -0.15
  119.073 C8H9N+ 1 119.073 0.14
  125.0151 C7H6Cl+ 1 125.0153 -1.5
  126.0105 C6H5ClN+ 2 126.0105 -0.29
  127.0183 C6H6ClN+ 2 127.0183 -0.45
  127.0307 C7H8Cl+ 1 127.0309 -1.49
  128.0262 C6H7ClN+ 2 128.0262 0.06
  129.0099 C6H6ClO+ 1 129.0102 -2
  130.0652 C9H8N+ 1 130.0651 0.52
  132.0808 C9H10N+ 1 132.0808 0.11
  134.0599 C8H8NO+ 1 134.06 -0.92
  137.0151 C8H6Cl+ 1 137.0153 -0.88
  138.0105 C7H5ClN+ 2 138.0105 0.16
  139.0058 C9HNO+ 1 139.0053 3.59
  140.0262 C7H7ClN+ 2 140.0262 0.07
  143.0727 C10H9N+ 2 143.073 -1.87
  144.0808 C10H10N+ 1 144.0808 -0.04
  145.0886 C10H11N+ 1 145.0886 -0.13
  151.0184 C8H6ClN+ 1 151.0183 0.49
  152.0262 C8H7ClN+ 1 152.0262 0.31
  153.0341 C8H8ClN+ 1 153.034 0.52
  154.0418 C8H9ClN+ 1 154.0418 -0.16
  155.0495 C8H10ClN+ 1 155.0496 -1.12
  162.0914 C10H12NO+ 1 162.0913 0.37
  163.099 C10H13NO+ 1 163.0992 -0.83
  164.0261 C9H7ClN+ 1 164.0262 -0.27
  165.034 C9H8ClN+ 1 165.034 0.39
  171.0446 C8H10ClNO+ 1 171.0445 0.44
  172.0523 C8H11ClNO+ 1 172.0524 -0.16
  174.0539 C10H8NO2+ 1 174.055 -6.26
  178.0413 C10H9ClN+ 1 178.0418 -2.62
  180.0574 C10H11ClN+ 1 180.0575 -0.1
  198.068 C10H13ClNO+ 1 198.068 -0.27
  216.0784 C10H15ClNO2+ 1 216.0786 -0.74
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0386 2887 1
  77.0385 3000.7 1
  86.9997 4115.6 1
  91.0542 36237.8 16
  92.0621 9724.6 4
  93.0574 26924.9 12
  95.0491 8910.3 4
  103.0542 22410.8 10
  104.0494 28821.4 13
  110.9996 2510 1
  112.0076 4177.8 1
  113.0152 7564.2 3
  117.0573 83077.8 38
  118.0651 368031.3 169
  119.073 815642.9 376
  125.0151 6414.3 2
  126.0105 7131.2 3
  127.0183 15294.3 7
  127.0307 3412.1 1
  128.0262 48411.8 22
  129.0099 16133.7 7
  130.0652 97739.2 45
  132.0808 281937.4 130
  134.0599 2800.7 1
  137.0151 3882.8 1
  138.0105 94080 43
  139.0058 16970.2 7
  140.0262 383342.7 176
  143.0727 9716.9 4
  144.0808 120408 55
  145.0886 158718.6 73
  151.0184 23109.1 10
  152.0262 114957.1 53
  153.0341 268509.4 123
  154.0418 2164294.8 999
  155.0495 8763 4
  162.0914 3647.8 1
  163.099 9702.3 4
  164.0261 20560.5 9
  165.034 7619.4 3
  171.0446 25311.5 11
  172.0523 27636 12
  174.0539 3455.6 1
  178.0413 11054.1 5
  180.0574 92642 42
  198.068 138356.5 63
  216.0784 20073.2 9
//