ACCESSION: MSBNK-LCSB-LU029705
RECORD_TITLE: C.I. Solvent Yellow 14; LC-ESI-QFT; MS2; CE: 75; 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 10878
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10876
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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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