ACCESSION: MSBNK-LCSB-LU014205
RECORD_TITLE: 2,2`-[(4-Methylphenyl)imino]diethanol; LC-ESI-QFT; MS2; CE: 75; 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 142
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4763
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4760
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,2'-[(4-Methylphenyl)imino]diethanol
CH$NAME: N,N-Bis(2-hydroxyethyl)-p-toluidine
CH$NAME: 2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₇NO₂
CH$EXACT_MASS: 195.1259
CH$SMILES: CC1=CC=C(C=C1)N(CCO)CCO
CH$IUPAC: InChI=1S/C11H17NO2/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3
CH$LINK: CAS 3077-12-1
CH$LINK: PUBCHEM CID:76497
CH$LINK: INCHIKEY JUVSRZCUMWZBFK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68967

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 9.123 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 196.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14983955.21875
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$SPLASH: splash10-00e9-0900000000-3613563a4cfda2ad41d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.52
  65.0385 C5H5+ 1 65.0386 -1.94
  67.0542 C5H7+ 1 67.0542 -0.17
  74.0963 C4H12N+ 1 74.0964 -2.24
  77.0385 C6H5+ 1 77.0386 -1.33
  79.0541 C6H7+ 1 79.0542 -1.12
  80.0494 C5H6N+ 1 80.0495 -0.6
  91.0542 C7H7+ 1 91.0542 -0.24
  92.062 C7H8+ 1 92.0621 -0.29
  93.0573 C6H7N+ 1 93.0573 -0.06
  93.0699 C7H9+ 1 93.0699 0.15
  94.0652 C6H8N+ 1 94.0651 0.94
  95.049 C6H7O+ 1 95.0491 -1.87
  103.0543 C8H7+ 1 103.0542 0.66
  104.0495 C7H6N+ 1 104.0495 0.5
  105.0699 C8H9+ 1 105.0699 -0.14
  106.0651 C7H8N+ 1 106.0651 -0.15
  106.0778 C8H10+ 1 106.0777 0.91
  107.0729 C7H9N+ 1 107.073 -0.17
  107.0854 C8H11+ 1 107.0855 -1.41
  108.0807 C7H10N+ 1 108.0808 -0.34
  109.0648 C7H9O+ 1 109.0648 0.17
  115.0542 C9H7+ 1 115.0542 -0.24
  117.0573 C8H7N+ 1 117.0573 0.25
  117.0699 C9H9+ 1 117.0699 0.36
  118.0652 C8H8N+ 1 118.0651 0.48
  119.0731 C8H9N+ 1 119.073 0.89
  120.0807 C8H10N+ 1 120.0808 -0.54
  128.0619 C10H8+ 1 128.0621 -1.21
  130.0651 C9H8N+ 1 130.0651 0.06
  131.073 C9H9N+ 1 131.073 0.2
  132.0808 C9H10N+ 1 132.0808 0
  133.0886 C9H11N+ 1 133.0886 -0.09
  134.0963 C9H12N+ 1 134.0964 -0.74
  135.1039 C9H13N+ 1 135.1043 -2.29
  144.0807 C10H10N+ 1 144.0808 -0.71
  145.0885 C10H11N+ 1 145.0886 -0.79
  146.0964 C10H12N+ 1 146.0964 -0.24
  150.0916 C9H12NO+ 1 150.0913 1.73
  151.0991 C9H13NO+ 1 151.0992 -0.18
  152.1069 C9H14NO+ 1 152.107 -0.45
  158.0962 C11H12N+ 1 158.0964 -1.63
  160.112 C11H14N+ 1 160.1121 -0.52
  178.1225 C11H16NO+ 1 178.1226 -0.86
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0387 8464.6 1
  65.0385 34091.9 4
  67.0542 8445 1
  74.0963 9110.9 1
  77.0385 9417.2 1
  79.0541 51070.9 6
  80.0494 8938.6 1
  91.0542 558886.1 66
  92.062 114959.8 13
  93.0573 92276.8 10
  93.0699 155142.5 18
  94.0652 8504.9 1
  95.049 24484.3 2
  103.0543 15618 1
  104.0495 25280.4 3
  105.0699 119727.5 14
  106.0651 216454.7 25
  106.0778 12498.7 1
  107.0729 472321.9 56
  107.0854 59073.3 7
  108.0807 164501 19
  109.0648 68866.7 8
  115.0542 129743.5 15
  117.0573 147053.7 17
  117.0699 176793 20
  118.0652 669473.9 79
  119.0731 1299852.6 154
  120.0807 8413698 999
  128.0619 11263.7 1
  130.0651 106714.3 12
  131.073 53985.4 6
  132.0808 1148449.8 136
  133.0886 877186.6 104
  134.0963 2432835.2 288
  135.1039 18235.2 2
  144.0807 105094.2 12
  145.0885 111657.3 13
  146.0964 13259 1
  150.0916 14577.5 1
  151.0991 144088.6 17
  152.1069 24461.3 2
  158.0962 15349.1 1
  160.112 44654.5 5
  178.1225 70818 8
//