ACCESSION: MSBNK-LCSB-LU022905
RECORD_TITLE: C.I. Basic Red 9; 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 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 6885
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6883
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 17963199.75
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: splash10-0002-0920000000-79748a3823450444e2fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.65
80.0496 C5H6N+ 1 80.0495 0.98
91.0544 C7H7+ 1 91.0542 1.67
93.0574 C6H7N+ 1 93.0573 0.81
94.0651 C6H8N+ 1 94.0651 0.01
103.0543 C8H7+ 1 103.0542 0.7
106.0652 C7H8N+ 1 106.0651 0.61
115.0543 C9H7+ 1 115.0542 0.64
118.0651 C8H8N+ 1 118.0651 -0.48
119.0606 C7H7N2+ 1 119.0604 2.15
127.0543 C10H7+ 1 127.0542 0.27
128.0494 C9H6N+ 1 128.0495 -0.4
128.0622 C10H8+ 1 128.0621 0.77
130.0652 C9H8N+ 1 130.0651 0.94
131.0728 C9H9N+ 1 131.073 -1.14
140.0498 C10H6N+ 1 140.0495 2.05
141.07 C11H9+ 1 141.0699 0.63
142.0654 C10H8N+ 1 142.0651 1.84
143.0604 C9H7N2+ 1 143.0604 -0.05
143.0731 C10H9N+ 1 143.073 0.89
144.0807 C10H10N+ 1 144.0808 -0.48
145.065 C8H7N3+ 1 145.0634 10.63
145.0764 C9H9N2+ 1 145.076 2.51
151.0544 C12H7+ 1 151.0542 0.95
152.0622 C12H8+ 1 152.0621 1.16
153.0573 C11H7N+ 1 153.0573 0.2
153.0696 C12H9+ 1 153.0699 -2.01
154.0652 C11H8N+ 1 154.0651 0.31
155.049 C9H5N3+ 1 155.0478 7.65
155.0605 C10H7N2+ 1 155.0604 0.74
155.0729 C11H9N+ 1 155.073 -0.16
166.0654 C12H8N+ 1 166.0651 1.87
167.0731 C12H9N+ 1 167.073 0.97
168.0809 C12H10N+ 1 168.0808 0.71
169.0649 C10H7N3+ 1 169.0634 8.69
169.0757 C11H9N2+ 1 169.076 -1.88
171.0917 C11H11N2+ 1 171.0917 0.32
177.0572 C13H7N+ 1 177.0573 -0.31
178.0653 C13H8N+ 1 178.0651 0.82
179.0605 C12H7N2+ 1 179.0604 0.85
179.0731 C13H9N+ 1 179.073 0.67
180.0684 C12H8N2+ 1 180.0682 0.95
180.0808 C13H10N+ 1 180.0808 0.26
181.076 C12H9N2+ 1 181.076 -0.38
182.0841 C12H10N2+ 1 182.0838 1.56
193.0764 C13H9N2+ 1 193.076 2.09
193.0877 C14H11N+ 1 193.0886 -4.72
194.0842 C13H10N2+ 1 194.0838 1.79
195.0918 C13H11N2+ 1 195.0917 0.79
196.0998 C13H12N2+ 1 196.0995 1.75
202.078 C16H10+ 1 202.0777 1.51
203.086 C16H11+ 1 203.0855 2.2
204.081 C15H10N+ 1 204.0808 1.03
206.0713 C13H8N3+ 1 206.0713 0.29
208.0998 C14H12N2+ 1 208.0995 1.28
215.0857 C17H11+ 1 215.0855 0.66
217.089 C16H11N+ 1 217.0886 1.84
218.0966 C16H12N+ 1 218.0964 0.81
219.0813 C14H9N3+ 1 219.0791 10.05
219.0918 C15H11N2+ 1 219.0917 0.77
219.1044 C16H13N+ 1 219.1043 0.76
221.1075 C15H13N2+ 1 221.1073 0.75
226.0776 C18H10+ 1 226.0777 -0.47
227.0856 C18H11+ 1 227.0855 0.5
228.0811 C17H10N+ 1 228.0808 1.27
228.0932 C18H12+ 1 228.0934 -0.75
229.0891 C17H11N+ 1 229.0886 2.09
230.0966 C17H12N+ 1 230.0964 0.97
231.1044 C17H13N+ 1 231.1043 0.66
232.0996 C16H12N2+ 1 232.0995 0.56
233.1077 C16H13N2+ 1 233.1073 1.7
234.1154 C16H14N2+ 1 234.1151 0.93
239.0859 C19H11+ 1 239.0855 1.5
240.0813 C18H10N+ 1 240.0808 1.98
241.089 C18H11N+ 1 241.0886 1.55
242.0966 C18H12N+ 1 242.0964 0.75
243.092 C17H11N2+ 1 243.0917 1.47
243.1045 C18H13N+ 1 243.1043 1.08
244.0993 C17H12N2+ 1 244.0995 -0.83
244.1124 C18H14N+ 1 244.1121 1.47
245.1075 C17H13N2+ 1 245.1073 0.69
246.1151 C17H14N2+ 1 246.1151 -0.16
247.123 C17H15N2+ 1 247.123 0.11
252.0813 C19H10N+ 1 252.0808 2.07
253.0889 C19H11N+ 1 253.0886 1.36
254.0965 C19H12N+ 1 254.0964 0.42
255.0916 C18H11N2+ 1 255.0917 -0.21
255.1049 C19H13N+ 1 255.1043 2.65
256.0995 C18H12N2+ 1 256.0995 0.05
256.1126 C19H14N+ 1 256.1121 1.94
257.1076 C18H13N2+ 1 257.1073 1.08
258.1156 C18H14N2+ 1 258.1151 1.74
259.1233 C18H15N2+ 1 259.123 1.23
260.1182 C17H14N3+ 1 260.1182 -0.21
269.1074 C19H13N2+ 1 269.1073 0.23
270.1154 C19H14N2+ 1 270.1151 0.75
271.1232 C19H15N2+ 1 271.123 0.82
272.1179 C18H14N3+ 1 272.1182 -1.34
272.1303 C19H16N2+ 1 272.1308 -1.91
273.1261 C18H15N3+ 1 273.126 0.31
286.134 C19H16N3+ 1 286.1339 0.55
287.1422 C19H17N3+ 1 287.1417 1.68
288.1498 C19H18N3+ 1 288.1495 0.9
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
54.0339 16843.1 2
80.0496 28714.9 4
91.0544 22931.3 3
93.0574 10488.7 1
94.0651 11701.6 1
103.0543 8019.9 1
106.0652 70665.3 9
115.0543 54756.8 7
118.0651 37232.4 5
119.0606 12589.5 1
127.0543 9306.2 1
128.0494 7540.6 1
128.0622 13454.1 1
130.0652 55977.4 7
131.0728 7589.9 1
140.0498 13491.2 1
141.07 157432.3 22
142.0654 18613.6 2
143.0604 9468.3 1
143.0731 111014.5 15
144.0807 24317.1 3
145.065 16727.2 2
145.0764 9259.1 1
151.0544 36396.3 5
152.0622 43304.7 6
153.0573 27539.1 3
153.0696 17221.6 2
154.0652 127467.5 17
155.049 12294.1 1
155.0605 37753 5
155.0729 32581.2 4
166.0654 22566.7 3
167.0731 366496.8 51
168.0809 1338963 187
169.0649 368884.9 51
169.0757 34631 4
171.0917 33206.6 4
177.0572 50555.1 7
178.0653 795886.3 111
179.0605 147348.9 20
179.0731 54034.4 7
180.0684 18843.7 2
180.0808 85348.2 11
181.076 32180.2 4
182.0841 15095.3 2
193.0764 53546.7 7
193.0877 7144.3 1
194.0842 218250.9 30
195.0918 7129103.5 999
196.0998 25969.4 3
202.078 30460.1 4
203.086 12388.7 1
204.081 27420.4 3
206.0713 7219.9 1
208.0998 9114.2 1
215.0857 21470.8 3
217.089 59247.9 8
218.0966 36367.9 5
219.0813 7717.6 1
219.0918 13631.1 1
219.1044 10264.2 1
221.1075 83903.1 11
226.0776 43281.8 6
227.0856 25208.1 3
228.0811 27938.3 3
228.0932 10258.6 1
229.0891 12897 1
230.0966 144904.3 20
231.1044 24793.6 3
232.0996 37153.9 5
233.1077 13468.1 1
234.1154 10567.6 1
239.0859 17323.7 2
240.0813 7546.4 1
241.089 37916.7 5
242.0966 38784.7 5
243.092 7192 1
243.1045 57148.7 8
244.0993 8406.3 1
244.1124 30105.5 4
245.1075 211080.8 29
246.1151 50698.6 7
247.123 20005.8 2
252.0813 12108.1 1
253.0889 27195.1 3
254.0965 337106.9 47
255.0916 60514.9 8
255.1049 47767 6
256.0995 85007.4 11
256.1126 69693.6 9
257.1076 65469.5 9
258.1156 25054.6 3
259.1233 19478.8 2
260.1182 8190.9 1
269.1074 176399 24
270.1154 61051.9 8
271.1232 588035.6 82
272.1179 253400.2 35
272.1303 24534.7 3
273.1261 269549.6 37
286.134 175888.2 24
287.1422 12775.4 1
288.1498 245820.2 34
//
