ACCESSION: MSBNK-LCSB-LU128703
RECORD_TITLE: N-Phenyldiethanolamine; LC-ESI-QFT; MS2; CE: 45; 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 3529
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3527
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 5207288.3125
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$SPLASH: splash10-00di-0900000000-167ba3017c2235ff7fe7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0963 C4H12N+ 1 74.0964 -1.48
  77.0385 C6H5+ 1 77.0386 -0.52
  79.0542 C6H7+ 1 79.0542 -0.28
  91.0541 C7H7+ 1 91.0542 -1.34
  93.0572 C6H7N+ 1 93.0573 -0.66
  93.0699 C7H9+ 1 93.0699 0.05
  94.0652 C6H8N+ 1 94.0651 0.58
  95.049 C6H7O+ 1 95.0491 -1.41
  103.0542 C8H7+ 1 103.0542 0.12
  104.0494 C7H6N+ 1 104.0495 -0.26
  105.0698 C8H9+ 1 105.0699 -0.31
  106.0651 C7H8N+ 1 106.0651 0.19
  117.0573 C8H7N+ 1 117.0573 -0.16
  118.0652 C8H8N+ 1 118.0651 0.27
  119.0731 C8H9N+ 1 119.073 0.87
  120.0808 C8H10N+ 1 120.0808 0.2
  121.0886 C8H11N+ 1 121.0886 0.29
  129.0698 C10H9+ 1 129.0699 -0.38
  130.0652 C9H8N+ 1 130.0651 0.61
  131.073 C9H9N+ 1 131.073 0.39
  136.0761 C8H10NO+ 1 136.0757 2.79
  137.0836 C8H11NO+ 1 137.0835 0.45
  138.0914 C8H12NO+ 1 138.0913 0.36
  144.0807 C10H10N+ 1 144.0808 -0.35
  146.0965 C10H12N+ 1 146.0964 0.22
  164.1071 C10H14NO+ 1 164.107 0.48
  182.1176 C10H16NO2+ 1 182.1176 0.4
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  74.0963 2312.7 1
  77.0385 5863 3
  79.0542 13024.8 6
  91.0541 10497.8 5
  93.0572 8628.7 4
  93.0699 9173.9 4
  94.0652 46825.5 24
  95.049 3843.8 2
  103.0542 18326.8 9
  104.0494 42901 22
  105.0698 16075.4 8
  106.0651 273182.1 144
  117.0573 16336 8
  118.0652 178587.6 94
  119.0731 364272.1 192
  120.0808 1890866.5 999
  121.0886 14633.3 7
  129.0698 12365.4 6
  130.0652 14110.6 7
  131.073 73543.8 38
  136.0761 2663.5 1
  137.0836 190112.4 100
  138.0914 194789.3 102
  144.0807 14628.7 7
  146.0965 362612.2 191
  164.1071 898533.7 474
  182.1176 779765.6 411
//