ACCESSION: MSBNK-LCSB-LU030004
RECORD_TITLE: Diphenylamine; 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 300
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9472
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9471
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Diphenylamine
CH$NAME: N-phenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁N
CH$EXACT_MASS: 169.0891
CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
CH$LINK: CAS 122-39-4
CH$LINK: CHEBI 4640
CH$LINK: KEGG C11016
CH$LINK: PUBCHEM CID:11487
CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11003

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 18.046 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4177401.21875
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$SPLASH: splash10-0006-9300000000-72aa73be14d88813f608
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.53
  65.0386 C5H5+ 1 65.0386 -0.3
  66.0464 C5H6+ 1 66.0464 -0.25
  77.0386 C6H5+ 1 77.0386 0.11
  92.0495 C6H6N+ 1 92.0495 0.46
  93.0573 C6H7N+ 1 93.0573 0.48
  94.0652 C6H8N+ 1 94.0651 0.82
  104.0495 C7H6N+ 1 104.0495 0.32
  115.0542 C9H7+ 1 115.0542 0.04
  128.0621 C10H8+ 1 128.0621 0.05
  129.0699 C10H9+ 1 129.0699 0.43
  130.065 C9H8N+ 1 130.0651 -1.29
  141.0696 C11H9+ 1 141.0699 -1.86
  143.0856 C11H11+ 1 143.0855 0.66
  152.0621 C12H8+ 1 152.0621 0.46
  153.0699 C12H9+ 1 153.0699 0.18
  154.0654 C11H8N+ 1 154.0651 1.5
  154.0773 C12H10+ 1 154.0777 -2.58
  155.0729 C11H9N+ 1 155.073 -0.55
  168.0811 C12H10N+ 1 168.0808 1.98
  169.0894 C12H11N+ 1 169.0886 4.78
  170.0965 C12H12N+ 1 170.0964 0.19
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0386 3491.5 1
  65.0386 130614.7 68
  66.0464 10830.7 5
  77.0386 3478.9 1
  92.0495 1170040.1 609
  93.0573 1917958.2 999
  94.0652 4950.6 2
  104.0495 3341.6 1
  115.0542 4440.6 2
  128.0621 26111.4 13
  129.0699 7394.4 3
  130.065 2493.7 1
  141.0696 2582 1
  143.0856 30219.1 15
  152.0621 53202.6 27
  153.0699 109545.9 57
  154.0654 10848.8 5
  154.0773 2945 1
  155.0729 25935.5 13
  168.0811 13371.3 6
  169.0894 41677.1 21
  170.0965 1056720.5 550
//