ACCESSION: MSBNK-LCSB-LU022904
RECORD_TITLE: C.I. Basic Red 9; 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 229
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 6893
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6892
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: C.I. Basic Red 9
CH$NAME: 4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17N3
CH$EXACT_MASS: 287.1422
CH$SMILES: NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1
CH$IUPAC: InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2
CH$LINK: CAS
569-61-9
CH$LINK: CHEBI
75372
CH$LINK: PUBCHEM
CID:11293
CH$LINK: INCHIKEY
AFAIELJLZYUNPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10819
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 13.053 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 288.1495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33176425.90625
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: splash10-0002-0940000000-cc0168e85d9d428e2dea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0495 C5H6N+ 1 80.0495 0.12
94.065 C6H8N+ 1 94.0651 -1.53
106.0652 C7H8N+ 1 106.0651 0.25
118.065 C8H8N+ 1 118.0651 -1.19
119.0603 C7H7N2+ 1 119.0604 -0.74
130.0651 C9H8N+ 1 130.0651 -0.23
141.0697 C11H9+ 1 141.0699 -1.21
143.073 C10H9N+ 1 143.073 0.14
144.0808 C10H10N+ 1 144.0808 -0.16
145.0759 C9H9N2+ 1 145.076 -0.86
153.0697 C12H9+ 1 153.0699 -1.02
154.0651 C11H8N+ 1 154.0651 0.12
155.0604 C10H7N2+ 1 155.0604 0.35
167.0729 C12H9N+ 1 167.073 -0.31
168.0807 C12H10N+ 1 168.0808 -0.2
169.0648 C10H7N3+ 1 169.0634 7.88
169.0759 C11H9N2+ 1 169.076 -0.98
171.0916 C11H11N2+ 1 171.0917 -0.22
178.0652 C13H8N+ 1 178.0651 0.22
179.0605 C12H7N2+ 1 179.0604 0.85
179.0723 C13H9N+ 1 179.073 -3.76
180.0806 C13H10N+ 1 180.0808 -0.93
193.0766 C13H9N2+ 1 193.076 2.88
194.084 C13H10N2+ 1 194.0838 0.53
195.0916 C13H11N2+ 1 195.0917 -0.15
196.0992 C13H12N2+ 1 196.0995 -1.68
217.0888 C16H11N+ 1 217.0886 1
218.0964 C16H12N+ 1 218.0964 -0.31
221.1074 C15H13N2+ 1 221.1073 0.33
226.0775 C18H10+ 1 226.0777 -1.08
227.0855 C18H11+ 1 227.0855 -0.31
230.0964 C17H12N+ 1 230.0964 -0.22
231.104 C17H13N+ 1 231.1043 -0.99
232.0995 C16H12N2+ 1 232.0995 0.04
234.115 C16H14N2+ 1 234.1151 -0.57
241.0885 C18H11N+ 1 241.0886 -0.6
242.0964 C18H12N+ 1 242.0964 -0.01
243.104 C18H13N+ 1 243.1043 -0.93
244.1119 C18H14N+ 1 244.1121 -0.72
245.1073 C17H13N2+ 1 245.1073 -0.06
246.115 C17H14N2+ 1 246.1151 -0.59
247.123 C17H15N2+ 1 247.123 -0.07
254.0963 C19H12N+ 1 254.0964 -0.49
255.0914 C18H11N2+ 1 255.0917 -1.17
255.1044 C19H13N+ 1 255.1043 0.55
256.0989 C18H12N2+ 1 256.0995 -2.22
256.1121 C19H14N+ 1 256.1121 0.28
257.1071 C18H13N2+ 1 257.1073 -1.06
258.1154 C18H14N2+ 1 258.1151 0.92
259.123 C18H15N2+ 1 259.123 0.17
269.1072 C19H13N2+ 1 269.1073 -0.45
270.1148 C19H14N2+ 1 270.1151 -1.17
271.1229 C19H15N2+ 1 271.123 -0.3
272.1175 C18H14N3+ 1 272.1182 -2.68
272.1308 C19H16N2+ 1 272.1308 0.11
273.1259 C18H15N3+ 1 273.126 -0.48
286.1338 C19H16N3+ 1 286.1339 -0.19
287.1418 C19H17N3+ 1 287.1417 0.3
288.1494 C19H18N3+ 1 288.1495 -0.27
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
80.0495 25462.5 1
94.065 15090.2 1
106.0652 89136.1 5
118.065 24029.9 1
119.0603 16180.3 1
130.0651 63410.1 4
141.0697 41286.9 2
143.073 43525.4 2
144.0808 28898.4 1
145.0759 19801.8 1
153.0697 16249 1
154.0651 58769 3
155.0604 16324.3 1
167.0729 84617 5
168.0807 1128562.1 75
169.0648 75794.2 5
169.0759 43136.7 2
171.0916 70406.4 4
178.0652 359950.4 24
179.0605 34207 2
179.0723 30937 2
180.0806 59095.3 3
193.0766 16464 1
194.084 97254.9 6
195.0916 14935139 999
196.0992 61923.9 4
217.0888 26880.5 1
218.0964 64170.6 4
221.1074 81878.5 5
226.0775 15654 1
227.0855 25112 1
230.0964 124567.5 8
231.104 43464.7 2
232.0995 26523.2 1
234.115 15220.1 1
241.0885 22259.1 1
242.0964 50894.3 3
243.104 50759.4 3
244.1119 67325.6 4
245.1073 254909.8 17
246.115 83670.7 5
247.123 51890.3 3
254.0963 267826.2 17
255.0914 15490.4 1
255.1044 100726.4 6
256.0989 81615.1 5
256.1121 61944.6 4
257.1071 39266.6 2
258.1154 29365.1 1
259.123 52107.6 3
269.1072 117295.9 7
270.1148 116728.9 7
271.1229 933676.8 62
272.1175 143216.2 9
272.1308 157064.4 10
273.1259 921659.3 61
286.1338 178451.4 11
287.1418 69325.7 4
288.1494 5328698 356
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