ACCESSION: MSBNK-LCSB-LU128706
RECORD_TITLE: N-Phenyldiethanolamine; LC-ESI-QFT; MS2; CE: 90; 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 3514
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3513
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4768750.6875
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$SPLASH: splash10-0avi-3900000000-c01b1172ae05fb561944
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.07
  53.0386 C4H5+ 1 53.0386 0.12
  54.0338 C3H4N+ 1 54.0338 -0.51
  55.0178 C3H3O+ 1 55.0178 -0.85
  65.0386 C5H5+ 1 65.0386 -0.21
  67.0543 C5H7+ 1 67.0542 0.87
  77.0385 C6H5+ 1 77.0386 -0.92
  78.0464 C6H6+ 1 78.0464 -0.45
  79.0542 C6H7+ 1 79.0542 -0.19
  80.0494 C5H6N+ 1 80.0495 -0.36
  81.0335 C5H5O+ 1 81.0335 -0.04
  91.0542 C7H7+ 1 91.0542 0.08
  92.0495 C6H6N+ 1 92.0495 -0.19
  92.0619 C7H8+ 1 92.0621 -1.72
  93.0573 C6H7N+ 1 93.0573 0.33
  93.0699 C7H9+ 1 93.0699 0.13
  94.0651 C6H8N+ 1 94.0651 0.18
  95.0492 C6H7O+ 1 95.0491 0.11
  103.0542 C8H7+ 1 103.0542 0.05
  104.0494 C7H6N+ 1 104.0495 -0.77
  105.0574 C7H7N+ 1 105.0573 0.8
  105.0698 C8H9+ 1 105.0699 -0.97
  106.0651 C7H8N+ 1 106.0651 -0.03
  110.0599 C6H8NO+ 1 110.06 -1.52
  117.0573 C8H7N+ 1 117.0573 0.17
  117.0694 C9H9+ 1 117.0699 -4.16
  118.0651 C8H8N+ 1 118.0651 -0.12
  119.073 C8H9N+ 1 119.073 0.23
  120.0808 C8H10N+ 1 120.0808 0.07
  128.062 C10H8+ 1 128.0621 -0.77
  130.0652 C9H8N+ 1 130.0651 0.49
  131.073 C9H9N+ 1 131.073 0.74
  132.0808 C9H10N+ 1 132.0808 0.18
  137.0836 C8H11NO+ 1 137.0835 0.67
  144.0807 C10H10N+ 1 144.0808 -0.56
  146.0964 C10H12N+ 1 146.0964 -0.41
  164.107 C10H14NO+ 1 164.107 0.29
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  51.0229 3815.9 3
  53.0386 77147.5 68
  54.0338 3074.5 2
  55.0178 2613.8 2
  65.0386 17879.1 15
  67.0543 2861.9 2
  77.0385 32922.9 29
  78.0464 40077.9 35
  79.0542 113592.6 100
  80.0494 13796.6 12
  81.0335 8316.3 7
  91.0542 139361.4 123
  92.0495 50986.3 45
  92.0619 5237.9 4
  93.0573 92470.9 82
  93.0699 54313.9 48
  94.0651 81925.7 72
  95.0492 218741.4 194
  103.0542 204625.6 181
  104.0494 26004.3 23
  105.0574 8929 7
  105.0698 8346.5 7
  106.0651 1123707.6 999
  110.0599 6460.2 5
  117.0573 33831.6 30
  117.0694 2265.6 2
  118.0651 472833.2 420
  119.073 136295.5 121
  120.0808 566182.2 503
  128.062 4261.8 3
  130.0652 48305.7 42
  131.073 23599.2 20
  132.0808 13957.8 12
  137.0836 3395.9 3
  144.0807 7306.3 6
  146.0964 5201.7 4
  164.107 2714.3 2
//