ACCESSION: MSBNK-LCSB-LU029702
RECORD_TITLE: C.I. Solvent Yellow 14; LC-ESI-QFT; MS2; CE: 30; 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 297
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 10908
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10905
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: C.I. Solvent Yellow 14
CH$NAME: 1-phenyldiazenylnaphthalen-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂N₂O
CH$EXACT_MASS: 248.0950
CH$SMILES: OC1=CC=C2C=CC=CC2=C1N=NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H
CH$LINK: CAS 842-07-9
CH$LINK: CHEBI 30958
CH$LINK: PUBCHEM CID:13297
CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20481333

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 20.798 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 249.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1092258.84375
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$SPLASH: splash10-053v-4390000000-12159a29ab54f2239eaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.12
  92.0495 C6H6N+ 1 92.0495 0.71
  93.0574 C6H7N+ 1 93.0573 1.38
  128.0495 C9H6N+ 1 128.0495 -0.04
  146.0598 C9H8NO+ 1 146.06 -1.84
  156.0445 C10H6NO+ 1 156.0444 0.89
  204.0809 C15H10N+ 1 204.0808 0.51
  211.0865 C13H11N2O+ 1 211.0866 -0.43
  221.1075 C15H13N2+ 1 221.1073 0.88
  231.0919 C16H11N2+ 1 231.0917 0.87
  232.0777 C16H10NO+ 1 232.0757 8.61
  232.0997 C16H12N2+ 1 232.0995 1.02
  233.0834 C16H11NO+ 1 233.0835 -0.5
  248.0942 C16H12N2O+ 1 248.0944 -0.88
  249.1021 C16H13N2O+ 1 249.1022 -0.55
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  80.0495 3004.8 10
  92.0495 5934.5 20
  93.0574 289853.5 999
  128.0495 12780.5 44
  146.0598 2817 9
  156.0445 219845.3 757
  204.0809 9425.1 32
  211.0865 2213.1 7
  221.1075 18078.6 62
  231.0919 51113.6 176
  232.0777 38952.1 134
  232.0997 229577.1 791
  233.0834 8558.7 29
  248.0942 10121.4 34
  249.1021 196546.4 677
//