ACCESSION: MSBNK-LCSB-LU128705
RECORD_TITLE: N-Phenyldiethanolamine; 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 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 3512
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3507
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 3802836.65625
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$SPLASH: splash10-0600-1900000000-6dc1e974152370fc4bf1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.35
  53.0386 C4H5+ 1 53.0386 0.91
  54.034 C3H4N+ 1 54.0338 2.95
  55.0178 C3H3O+ 1 55.0178 -0.02
  65.0386 C5H5+ 1 65.0386 0.37
  67.0542 C5H7+ 1 67.0542 0.19
  74.0964 C4H12N+ 1 74.0964 -0.55
  77.0385 C6H5+ 1 77.0386 -1.51
  78.0463 C6H6+ 1 78.0464 -0.74
  79.0542 C6H7+ 1 79.0542 0.29
  80.0493 C5H6N+ 1 80.0495 -1.69
  81.0335 C5H5O+ 1 81.0335 0.62
  91.0542 C7H7+ 1 91.0542 0.08
  92.0495 C6H6N+ 1 92.0495 -0.11
  92.0621 C7H8+ 1 92.0621 0.44
  93.0574 C6H7N+ 1 93.0573 0.57
  93.0699 C7H9+ 1 93.0699 0.79
  94.0652 C6H8N+ 1 94.0651 0.42
  95.0492 C6H7O+ 1 95.0491 0.43
  103.0543 C8H7+ 1 103.0542 0.34
  104.0495 C7H6N+ 1 104.0495 0.4
  105.0575 C7H7N+ 1 105.0573 1.75
  105.07 C8H9+ 1 105.0699 1.28
  106.0652 C7H8N+ 1 106.0651 0.26
  110.0603 C6H8NO+ 1 110.06 2.22
  117.0573 C8H7N+ 1 117.0573 0.23
  117.07 C9H9+ 1 117.0699 1.19
  118.0652 C8H8N+ 1 118.0651 0.33
  119.073 C8H9N+ 1 119.073 0.68
  120.0808 C8H10N+ 1 120.0808 0.33
  121.0885 C8H11N+ 1 121.0886 -0.97
  128.0622 C10H8+ 1 128.0621 1.38
  129.07 C10H9+ 1 129.0699 0.92
  130.0652 C9H8N+ 1 130.0651 0.37
  131.073 C9H9N+ 1 131.073 0.63
  132.0807 C9H10N+ 1 132.0808 -0.28
  133.0887 C9H11N+ 1 133.0886 0.89
  137.0835 C8H11NO+ 1 137.0835 0.23
  138.0912 C8H12NO+ 1 138.0913 -1.3
  144.0808 C10H10N+ 1 144.0808 0.39
  145.0887 C10H11N+ 1 145.0886 0.51
  146.0965 C10H12N+ 1 146.0964 0.43
  164.107 C10H14NO+ 1 164.107 0.11
  182.1175 C10H16NO2+ 1 182.1176 -0.18
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.023 2641.9 2
  53.0386 32308.8 25
  54.034 2528.7 2
  55.0178 3587.3 2
  65.0386 8074.3 6
  67.0542 1704.2 1
  74.0964 2915 2
  77.0385 16324.6 12
  78.0463 12272.9 9
  79.0542 79397.1 63
  80.0493 11188.7 8
  81.0335 3227.5 2
  91.0542 95210.7 75
  92.0495 35909.7 28
  92.0621 2858.7 2
  93.0574 59765.3 47
  93.0699 68447.1 54
  94.0652 95182.6 75
  95.0492 95943 76
  103.0543 190342.2 151
  104.0495 37777.1 30
  105.0575 8794.8 6
  105.07 11226.1 8
  106.0652 985392.2 782
  110.0603 4619.9 3
  117.0573 36807.6 29
  117.07 2386.1 1
  118.0652 450359.5 357
  119.073 254172.8 201
  120.0808 1257441.6 999
  121.0885 3077.3 2
  128.0622 5603.4 4
  129.07 3901.6 3
  130.0652 47517.1 37
  131.073 61458.6 48
  132.0807 13279.8 10
  133.0887 2738.1 2
  137.0835 18850.7 14
  138.0912 12703.5 10
  144.0808 14026.8 11
  145.0887 3925 3
  146.0965 29520.3 23
  164.107 32138.9 25
  182.1175 5280 4
//