ACCESSION: MSBNK-LCSB-LU128704
RECORD_TITLE: N-Phenyldiethanolamine; LC-ESI-QFT; MS2; CE: 60; 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 3538
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3536
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8561214.3125
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$SPLASH: splash10-00di-0900000000-f5ba10bb592826ed29f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.05
  53.0386 C4H5+ 1 53.0386 0.48
  65.0386 C5H5+ 1 65.0386 -0.33
  67.0542 C5H7+ 1 67.0542 -0.95
  77.0382 C6H5+ 1 77.0386 -4.48
  78.0464 C6H6+ 1 78.0464 0.04
  79.0542 C6H7+ 1 79.0542 -0.38
  80.0494 C5H6N+ 1 80.0495 -0.93
  91.0542 C7H7+ 1 91.0542 0.25
  92.0494 C6H6N+ 1 92.0495 -0.44
  93.0573 C6H7N+ 1 93.0573 0.41
  93.0699 C7H9+ 1 93.0699 0.62
  94.0651 C6H8N+ 1 94.0651 0.18
  95.0492 C6H7O+ 1 95.0491 0.19
  103.0542 C8H7+ 1 103.0542 0.19
  104.0495 C7H6N+ 1 104.0495 -0.18
  105.0574 C7H7N+ 1 105.0573 1.24
  105.07 C8H9+ 1 105.0699 0.7
  106.0651 C7H8N+ 1 106.0651 0.11
  110.0599 C6H8NO+ 1 110.06 -0.83
  117.0573 C8H7N+ 1 117.0573 0.1
  118.0651 C8H8N+ 1 118.0651 0.2
  119.073 C8H9N+ 1 119.073 0.74
  120.0808 C8H10N+ 1 120.0808 -0.06
  121.0885 C8H11N+ 1 121.0886 -0.9
  128.0621 C10H8+ 1 128.0621 0.07
  129.0698 C10H9+ 1 129.0699 -0.5
  130.0651 C9H8N+ 1 130.0651 -0.57
  131.073 C9H9N+ 1 131.073 0.04
  132.0808 C9H10N+ 1 132.0808 0.18
  133.0884 C9H11N+ 1 133.0886 -1.75
  136.0759 C8H10NO+ 1 136.0757 1.56
  137.0835 C8H11NO+ 1 137.0835 0.12
  138.0913 C8H12NO+ 1 138.0913 -0.08
  144.0808 C10H10N+ 1 144.0808 -0.14
  145.0882 C10H11N+ 1 145.0886 -2.54
  146.0964 C10H12N+ 1 146.0964 -0.2
  164.107 C10H14NO+ 1 164.107 0.29
  182.1176 C10H16NO2+ 1 182.1176 0.07
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  51.023 3155.5 1
  53.0386 15681.7 5
  65.0386 3320.1 1
  67.0542 3095.8 1
  77.0382 10911.8 3
  78.0464 6773.9 2
  79.0542 67312.8 23
  80.0494 9239.8 3
  91.0542 63745.9 21
  92.0494 26353.1 9
  93.0573 39286.4 13
  93.0699 65907.4 22
  94.0651 116842.3 39
  95.0492 45244.7 15
  103.0542 133530.8 45
  104.0495 78836.2 26
  105.0574 4051.2 1
  105.07 32876.6 11
  106.0651 1001106.6 342
  110.0599 3279 1
  117.0573 43139.5 14
  118.0651 472942.6 161
  119.073 546044.6 186
  120.0808 2921648.5 999
  121.0885 19840.8 6
  128.0621 6802.2 2
  129.0698 13672.3 4
  130.0651 46419.1 15
  131.073 129542.8 44
  132.0808 6315.3 2
  133.0884 3591.9 1
  136.0759 4102.6 1
  137.0835 139300.8 47
  138.0913 93339.6 31
  144.0808 26875.9 9
  145.0882 3912.4 1
  146.0964 214381.8 73
  164.107 328909.2 112
  182.1176 113402 38
//