ACCESSION: MSBNK-LCSB-LU128702
RECORD_TITLE: N-Phenyldiethanolamine; LC-ESI-QFT; MS2; CE: 30; 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 3560
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3557
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10748533
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$SPLASH: splash10-001i-0900000000-0fe39e4f43bbdc95c30e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.47
  91.0542 C7H7+ 1 91.0542 0
  94.0652 C6H8N+ 1 94.0651 1.07
  104.0493 C7H6N+ 1 104.0495 -1.21
  106.0649 C7H8N+ 1 106.0651 -2.12
  117.0573 C8H7N+ 1 117.0573 -0.35
  118.0651 C8H8N+ 1 118.0651 -0.38
  119.073 C8H9N+ 1 119.073 0.3
  120.0808 C8H10N+ 1 120.0808 -0.06
  121.0886 C8H11N+ 1 121.0886 -0.15
  129.0699 C10H9+ 1 129.0699 -0.14
  131.073 C9H9N+ 1 131.073 0.74
  137.0835 C8H11NO+ 1 137.0835 0.12
  138.0914 C8H12NO+ 1 138.0913 0.14
  146.0964 C10H12N+ 1 146.0964 -0.2
  164.107 C10H14NO+ 1 164.107 0.11
  182.1176 C10H16NO2+ 1 182.1176 -0.01
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0386 6789.6 1
  91.0542 6380.6 1
  94.0652 17135.9 3
  104.0493 17590.9 3
  106.0649 69656.3 12
  117.0573 6625.9 1
  118.0651 78681.6 14
  119.073 232554 41
  120.0808 918505.4 165
  121.0886 8359.6 1
  129.0699 7082.7 1
  131.073 26980.5 4
  137.0835 134954.5 24
  138.0914 304888.2 54
  146.0964 465000.5 83
  164.107 1752364.9 315
  182.1176 5545857 999
//