ACCESSION: MSBNK-LCSB-LU029706
RECORD_TITLE: C.I. Solvent Yellow 14; 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 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 10862
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10860
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 1298663.859375
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$SPLASH: splash10-0006-9330000000-1615acb62c903a1b98f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.53
  65.0385 C5H5+ 1 65.0386 -0.42
  66.0464 C5H6+ 1 66.0464 -0.02
  75.023 C6H3+ 1 75.0229 0.87
  77.0385 C6H5+ 1 77.0386 -0.68
  80.0495 C5H6N+ 1 80.0495 0.41
  91.0541 C7H7+ 1 91.0542 -0.92
  92.0495 C6H6N+ 1 92.0495 0.54
  93.0574 C6H7N+ 1 93.0573 0.64
  95.0492 C6H7O+ 1 95.0491 0.1
  101.0386 C8H5+ 1 101.0386 0.41
  103.0541 C8H7+ 1 103.0542 -1.6
  105.0448 C6H5N2+ 1 105.0447 1.04
  115.0543 C9H7+ 1 115.0542 0.57
  119.0492 C8H7O+ 1 119.0491 0.44
  128.0495 C9H6N+ 1 128.0495 0.19
  129.0448 C8H5N2+ 1 129.0447 0.36
  146.0602 C9H8NO+ 1 146.06 1.4
  155.0602 C10H7N2+ 1 155.0604 -0.83
  160.0759 C10H10NO+ 1 160.0757 1.52
  167.0731 C12H9N+ 1 167.073 1.06
  176.062 C14H8+ 1 176.0621 -0.26
  177.0693 C14H9+ 1 177.0699 -3.17
  178.0648 C13H8N+ 1 178.0651 -2
  180.081 C13H10N+ 1 180.0808 1.44
  203.073 C15H9N+ 1 203.073 0.03
  204.0811 C15H10N+ 1 204.0808 1.63
  205.0762 C14H9N2+ 1 205.076 0.92
  205.0875 C15H11N+ 1 205.0886 -5.49
  206.0844 C14H10N2+ 1 206.0838 2.72
  219.0919 C15H11N2+ 1 219.0917 0.84
  229.0762 C16H9N2+ 1 229.076 0.83
  230.0839 C16H10N2+ 1 230.0838 0.39
  231.0918 C16H11N2+ 1 231.0917 0.67
  232.0765 C16H10NO+ 1 232.0757 3.55
  232.0997 C16H12N2+ 1 232.0995 0.69
  234.0789 C15H10N2O+ 1 234.0788 0.51
  247.0864 C16H11N2O+ 1 247.0866 -0.66
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.0386 10620 26
  65.0385 28035.4 71
  66.0464 41013 104
  75.023 12739.3 32
  77.0385 5671.2 14
  80.0495 8496.4 21
  91.0541 10526 26
  92.0495 19946.7 50
  93.0574 393099.4 999
  95.0492 24271.6 61
  101.0386 8603.9 21
  103.0541 2203.3 5
  105.0448 11373.2 28
  115.0543 9264.3 23
  119.0492 19261.4 48
  128.0495 83845.8 213
  129.0448 47069.2 119
  146.0602 14986 38
  155.0602 3060.2 7
  160.0759 1693.6 4
  167.0731 3188.2 8
  176.062 6630.2 16
  177.0693 2257.2 5
  178.0648 2698.3 6
  180.081 2244.4 5
  203.073 13112.8 33
  204.0811 29280.3 74
  205.0762 7069.7 17
  205.0875 1488.3 3
  206.0844 2836.8 7
  219.0919 13424.6 34
  229.0762 4753.7 12
  230.0839 3162.9 8
  231.0918 103347.4 262
  232.0765 8066.7 20
  232.0997 4889.9 12
  234.0789 2078.8 5
  247.0864 8093.6 20
//