ACCESSION: MSBNK-LCSB-LU029704
RECORD_TITLE: C.I. Solvent Yellow 14; 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 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 10910
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10908
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 2209675.09375
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$SPLASH: splash10-0006-9560000000-ca47bcf05c1365df0e11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.07
  66.0464 C5H6+ 1 66.0464 0.56
  80.0495 C5H6N+ 1 80.0495 0.32
  91.0544 C7H7+ 1 91.0542 1.76
  92.0495 C6H6N+ 1 92.0495 -0.04
  93.0573 C6H7N+ 1 93.0573 0.32
  95.0491 C6H7O+ 1 95.0491 -0.78
  101.0387 C8H5+ 1 101.0386 0.86
  115.0543 C9H7+ 1 115.0542 0.9
  119.0491 C8H7O+ 1 119.0491 0.06
  128.0495 C9H6N+ 1 128.0495 -0.16
  129.0448 C8H5N2+ 1 129.0447 0.24
  146.0601 C9H8NO+ 1 146.06 0.15
  156.0443 C10H6NO+ 1 156.0444 -0.58
  160.0757 C10H10NO+ 1 160.0757 -0.1
  167.073 C12H9N+ 1 167.073 0.05
  168.0808 C12H10N+ 1 168.0808 -0.11
  170.06 C11H8NO+ 1 170.06 -0.29
  180.0807 C13H10N+ 1 180.0808 -0.25
  194.0968 C14H12N+ 1 194.0964 1.78
  203.0733 C15H9N+ 1 203.073 1.54
  204.0808 C15H10N+ 1 204.0808 0.29
  205.0884 C15H11N+ 1 205.0886 -0.81
  206.0838 C14H10N2+ 1 206.0838 -0.17
  211.0868 C13H11N2O+ 1 211.0866 1.09
  219.0913 C15H11N2+ 1 219.0917 -1.8
  220.0996 C15H12N2+ 1 220.0995 0.52
  221.1074 C15H13N2+ 1 221.1073 0.19
  230.0838 C16H10N2+ 1 230.0838 -0.21
  231.0917 C16H11N2+ 1 231.0917 0.21
  232.0764 C16H10NO+ 1 232.0757 2.95
  232.0995 C16H12N2+ 1 232.0995 0.04
  233.0837 C16H11NO+ 1 233.0835 0.61
  234.0787 C15H10N2O+ 1 234.0788 -0.21
  247.0869 C16H11N2O+ 1 247.0866 1.44
  248.0943 C16H12N2O+ 1 248.0944 -0.26
  249.1026 C16H13N2O+ 1 249.1022 1.35
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0386 11087.5 16
  66.0464 9607.6 14
  80.0495 10968.7 16
  91.0544 3507.7 5
  92.0495 26059.2 39
  93.0573 659095.6 999
  95.0491 5019.5 7
  101.0387 2484.5 3
  115.0543 6203.2 9
  119.0491 5051.5 7
  128.0495 294463.2 446
  129.0448 12385.4 18
  146.0601 45522.2 68
  156.0443 49985.1 75
  160.0757 7889.9 11
  167.073 3079.5 4
  168.0808 5033.1 7
  170.06 4359.7 6
  180.0807 6847.6 10
  194.0968 5352.9 8
  203.0733 3259.5 4
  204.0808 48502.6 73
  205.0884 4893.5 7
  206.0838 7685.9 11
  211.0868 2340.5 3
  219.0913 8243 12
  220.0996 7411.2 11
  221.1074 15275.9 23
  230.0838 4437.1 6
  231.0917 133470.1 202
  232.0764 37615.8 57
  232.0995 138504.9 209
  233.0837 26347.6 39
  234.0787 18679.8 28
  247.0869 9087.3 13
  248.0943 21679.2 32
  249.1026 10964.2 16
//