ACCESSION: MSBNK-LCSB-LU128701
RECORD_TITLE: N-Phenyldiethanolamine; LC-ESI-QFT; MS2; CE: 15; 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 1287
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3523
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3520
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N-Phenyldiethanolamine
CH$NAME: 2-[N-(2-hydroxyethyl)anilino]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅NO₂
CH$EXACT_MASS: 181.1103
CH$SMILES: OCCN(CCO)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
CH$LINK: CAS 120-07-0
CH$LINK: PUBCHEM CID:8416
CH$LINK: INCHIKEY OJPDDQSCZGTACX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8109

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 6.737 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 182.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4160571.5
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$SPLASH: splash10-001i-0900000000-b18352fca19efab67099
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0651 C6H8N+ 1 94.0651 -0.31
  104.0495 C7H6N+ 1 104.0495 0.26
  106.0648 C7H8N+ 1 106.0651 -2.69
  118.0652 C8H8N+ 1 118.0651 0.78
  119.0731 C8H9N+ 1 119.073 0.87
  120.0809 C8H10N+ 1 120.0808 0.77
  131.0731 C9H9N+ 1 131.073 1.21
  137.0837 C8H11NO+ 1 137.0835 1.12
  138.0915 C8H12NO+ 1 138.0913 1.13
  146.0965 C10H12N+ 1 146.0964 0.64
  164.1071 C10H14NO+ 1 164.107 0.95
  182.1177 C10H16NO2+ 1 182.1176 0.82
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  94.0651 4397.3 1
  104.0495 6484.8 2
  106.0648 24267.8 8
  118.0652 26275.8 8
  119.0731 87839.1 29
  120.0809 308617.9 103
  131.0731 7499.6 2
  137.0837 44989.7 15
  138.0915 106230.6 35
  146.0965 158021.6 52
  164.1071 705030.8 236
  182.1177 2979067 999
//