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MassBank Record: LU029705

C.I. Solvent Yellow 14; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU029705
RECORD_TITLE: C.I. Solvent Yellow 14; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 10878
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10876

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1708235.875
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$SPLASH: splash10-0006-9440000000-36d26c1cd8c0f61ff3e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.53
  65.0386 C5H5+ 1 65.0386 0.4
  66.0464 C5H6+ 1 66.0464 0.44
  75.0229 C6H3+ 1 75.0229 -0.05
  77.0386 C6H5+ 1 77.0386 0.31
  80.0494 C5H6N+ 1 80.0495 -0.35
  91.0544 C7H7+ 1 91.0542 1.59
  92.0495 C6H6N+ 1 92.0495 0.38
  93.0574 C6H7N+ 1 93.0573 0.89
  95.0492 C6H7O+ 1 95.0491 0.5
  101.0387 C8H5+ 1 101.0386 1.54
  103.0542 C8H7+ 1 103.0542 -0.49
  105.0449 C6H5N2+ 1 105.0447 1.33
  115.0545 C9H7+ 1 115.0542 1.96
  119.0493 C8H7O+ 1 119.0491 1.34
  128.0495 C9H6N+ 1 128.0495 0.43
  129.0447 C8H5N2+ 1 129.0447 -0.11
  146.0601 C9H8NO+ 1 146.06 0.67
  155.0606 C10H7N2+ 1 155.0604 1.33
  156.0445 C10H6NO+ 1 156.0444 0.7
  160.0757 C10H10NO+ 1 160.0757 0.09
  167.0732 C12H9N+ 1 167.073 1.42
  168.0807 C12H10N+ 1 168.0808 -0.57
  176.0622 C14H8+ 1 176.0621 0.61
  177.0701 C14H9+ 1 177.0699 1.31
  178.0654 C13H8N+ 1 178.0651 1.42
  180.0807 C13H10N+ 1 180.0808 -0.25
  194.0968 C14H12N+ 1 194.0964 2.09
  203.0732 C15H9N+ 1 203.073 1.24
  204.0809 C15H10N+ 1 204.0808 0.81
  205.0771 C14H9N2+ 1 205.076 5.38
  205.0881 C15H11N+ 1 205.0886 -2.44
  206.084 C14H10N2+ 1 206.0838 0.94
  219.0921 C15H11N2+ 1 219.0917 1.75
  220.0998 C15H12N2+ 1 220.0995 1.21
  221.1074 C15H13N2+ 1 221.1073 0.54
  229.0766 C16H9N2+ 1 229.076 2.36
  230.0837 C16H10N2+ 1 230.0838 -0.74
  231.0918 C16H11N2+ 1 231.0917 0.74
  232.0761 C16H10NO+ 1 232.0757 1.77
  232.0996 C16H12N2+ 1 232.0995 0.43
  233.0838 C16H11NO+ 1 233.0835 1.39
  234.0789 C15H10N2O+ 1 234.0788 0.45
  247.0871 C16H11N2O+ 1 247.0866 1.87
  248.0948 C16H12N2O+ 1 248.0944 1.7
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0386 7276.8 10
  65.0386 26536 38
  66.0464 27249.2 39
  75.0229 5083.5 7
  77.0386 5340.7 7
  80.0494 12343.8 17
  91.0544 10499.9 15
  92.0495 23348.9 33
  93.0574 696615.4 999
  95.0492 18866.3 27
  101.0387 4724.1 6
  103.0542 3495.4 5
  105.0449 6164.8 8
  115.0545 11833.7 16
  119.0493 13503.9 19
  128.0495 266296.2 381
  129.0447 49151.3 70
  146.0601 36050.7 51
  155.0606 1948.3 2
  156.0445 8115.1 11
  160.0757 6198.8 8
  167.0732 3898.6 5
  168.0807 3849.9 5
  176.0622 4657.7 6
  177.0701 3515.9 5
  178.0654 2528.6 3
  180.0807 5965 8
  194.0968 3924.5 5
  203.0732 16312.3 23
  204.0809 57484.8 82
  205.0771 3323.6 4
  205.0881 3467.6 4
  206.084 9426.8 13
  219.0921 18008.7 25
  220.0998 6103.9 8
  221.1074 6685.6 9
  229.0766 2729.7 3
  230.0837 4460.9 6
  231.0918 195614.8 280
  232.0761 25812.7 37
  232.0996 39249.7 56
  233.0838 11187.9 16
  234.0789 11513.6 16
  247.0871 16871 24
  248.0948 12906.1 18
//

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