ACCESSION: MSBNK-LCSB-LU014204
RECORD_TITLE: 2,2`-[(4-Methylphenyl)imino]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 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 4766
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4764
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 18134265.28125
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$SPLASH: splash10-0089-0900000000-3fd249d9ae0f4b8c14bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.42
  79.0541 C6H7+ 1 79.0542 -1.41
  91.0541 C7H7+ 1 91.0542 -1.08
  92.0619 C7H8+ 1 92.0621 -1.2
  93.0572 C6H7N+ 1 93.0573 -0.88
  93.0699 C7H9+ 1 93.0699 -0.01
  94.0652 C6H8N+ 1 94.0651 0.53
  103.0541 C8H7+ 1 103.0542 -0.82
  105.0699 C8H9+ 1 105.0699 -0.21
  106.0651 C7H8N+ 1 106.0651 -0.5
  106.0777 C8H10+ 1 106.0777 0.4
  107.0729 C7H9N+ 1 107.073 -0.46
  107.0854 C8H11+ 1 107.0855 -0.91
  108.0807 C7H10N+ 1 108.0808 -0.63
  109.0649 C7H9O+ 1 109.0648 0.66
  115.0542 C9H7+ 1 115.0542 -0.24
  117.0573 C8H7N+ 1 117.0573 -0.34
  117.0698 C9H9+ 1 117.0699 -0.3
  118.0651 C8H8N+ 1 118.0651 -0.1
  119.073 C8H9N+ 1 119.073 0.44
  120.0807 C8H10N+ 1 120.0808 -0.67
  128.0619 C10H8+ 1 128.0621 -1.56
  130.0651 C9H8N+ 1 130.0651 0.18
  131.0729 C9H9N+ 1 131.073 -0.03
  132.0808 C9H10N+ 1 132.0808 0
  133.0886 C9H11N+ 1 133.0886 -0.09
  134.0963 C9H12N+ 1 134.0964 -0.97
  135.104 C9H13N+ 1 135.1043 -1.84
  143.0857 C11H11+ 1 143.0855 1.48
  144.0807 C10H10N+ 1 144.0808 -0.18
  145.0885 C10H11N+ 1 145.0886 -0.48
  146.0961 C10H12N+ 1 146.0964 -2.23
  150.0914 C9H12NO+ 1 150.0913 0.11
  151.0991 C9H13NO+ 1 151.0992 -0.58
  152.1069 C9H14NO+ 1 152.107 -0.86
  158.0963 C11H12N+ 1 158.0964 -0.67
  160.1119 C11H14N+ 1 160.1121 -0.81
  163.0992 C10H13NO+ 1 163.0992 0.08
  178.1225 C11H16NO+ 1 178.1226 -0.78
  196.1331 C11H18NO2+ 1 196.1332 -0.47
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  65.0385 12157.2 1
  79.0541 18648.3 2
  91.0541 225312.1 29
  92.0619 40492.9 5
  93.0572 46206.4 6
  93.0699 103933.1 13
  94.0652 7597.3 1
  103.0541 9786.1 1
  105.0699 90064.9 11
  106.0651 101467.7 13
  106.0777 10290.1 1
  107.0729 348389.9 46
  107.0854 52067.5 6
  108.0807 234186.6 31
  109.0649 39042.5 5
  115.0542 69349.3 9
  117.0573 100252.1 13
  117.0698 169411.9 22
  118.0651 334611.4 44
  119.073 1005901.6 133
  120.0807 7544157 999
  128.0619 12718.3 1
  130.0651 62544.3 8
  131.0729 72944 9
  132.0808 942021.6 124
  133.0886 1922337 254
  134.0963 5150226 681
  135.104 66903.9 8
  143.0857 7717.4 1
  144.0807 93127.9 12
  145.0885 228389 30
  146.0961 10300.9 1
  150.0914 32048.1 4
  151.0991 1097430.4 145
  152.1069 213848.3 28
  158.0963 28417.2 3
  160.1119 300178.9 39
  163.0992 14927.1 1
  178.1225 666972.2 88
  196.1331 236579 31
//