ACCESSION: MSBNK-LCSB-LU022906
RECORD_TITLE: C.I. Basic Red 9; LC-ESI-QFT; MS2; CE: 90; 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 6850
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6849
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 34756416.5
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: splash10-014j-0920000000-84ae0966c8e36d8c86ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 0.37
65.0385 C5H5+ 1 65.0386 -0.54
79.0542 C6H7+ 1 79.0542 -0.47
80.0495 C5H6N+ 1 80.0495 -0.16
91.0543 C7H7+ 1 91.0542 1
92.0494 C6H6N+ 1 92.0495 -0.53
93.0573 C6H7N+ 1 93.0573 0.23
94.0651 C6H8N+ 1 94.0651 -0.15
95.0491 C4H5N3+ 1 95.0478 13.99
103.0542 C8H7+ 1 103.0542 -0.56
106.0652 C7H8N+ 1 106.0651 0.25
115.0542 C9H7+ 1 115.0542 -0.49
117.0574 C8H7N+ 1 117.0573 0.52
117.0699 C9H9+ 1 117.0699 0.3
118.0651 C8H8N+ 1 118.0651 -0.61
119.0605 C7H7N2+ 1 119.0604 0.67
120.081 C8H10N+ 1 120.0808 1.57
127.0539 C10H7+ 1 127.0542 -2.37
128.0495 C9H6N+ 1 128.0495 0.55
128.062 C10H8+ 1 128.0621 -0.42
130.0651 C9H8N+ 1 130.0651 0.12
131.0732 C9H9N+ 1 131.073 1.54
139.0542 C11H7+ 1 139.0542 -0.17
140.0495 C10H6N+ 1 140.0495 0.09
141.0698 C11H9+ 1 141.0699 -0.34
142.0651 C10H8N+ 1 142.0651 0.13
143.0604 C9H7N2+ 1 143.0604 -0.05
143.0729 C10H9N+ 1 143.073 -0.07
144.0807 C10H10N+ 1 144.0808 -0.48
145.0648 C8H7N3+ 1 145.0634 9.05
145.0762 C9H9N2+ 1 145.076 1.25
151.0541 C12H7+ 1 151.0542 -0.67
152.062 C12H8+ 1 152.0621 -0.54
153.0573 C11H7N+ 1 153.0573 0.1
153.0697 C12H9+ 1 153.0699 -0.92
154.0651 C11H8N+ 1 154.0651 -0.28
155.0494 C9H5N3+ 1 155.0478 10.5
155.0605 C10H7N2+ 1 155.0604 0.64
155.0725 C11H9N+ 1 155.073 -2.62
156.0809 C11H10N+ 1 156.0808 0.84
165.0696 C13H9+ 1 165.0699 -1.39
166.0653 C12H8N+ 1 166.0651 1.14
167.073 C12H9N+ 1 167.073 0.14
168.0807 C12H10N+ 1 168.0808 -0.2
169.0648 C10H7N3+ 1 169.0634 7.79
171.0916 C11H11N2+ 1 171.0917 -0.58
177.0573 C13H7N+ 1 177.0573 0.21
178.0651 C13H8N+ 1 178.0651 -0.12
179.0604 C12H7N2+ 1 179.0604 0.17
179.0728 C13H9N+ 1 179.073 -0.7
180.0561 C11H6N3+ 1 180.0556 2.83
180.0683 C12H8N2+ 1 180.0682 0.61
180.0807 C13H10N+ 1 180.0808 -0.5
181.076 C12H9N2+ 1 181.076 -0.38
182.0839 C12H10N2+ 1 182.0838 0.22
183.0802 C11H9N3+ 1 183.0791 6.18
191.0859 C15H11+ 1 191.0855 2.12
192.0683 C13H8N2+ 1 192.0682 0.57
193.0762 C13H9N2+ 1 193.076 1.06
193.0883 C14H11N+ 1 193.0886 -1.48
194.084 C13H10N2+ 1 194.0838 0.53
195.0917 C13H11N2+ 1 195.0917 0.09
196.0994 C13H12N2+ 1 196.0995 -0.43
202.0776 C16H10+ 1 202.0777 -0.61
203.0731 C15H9N+ 1 203.073 0.79
203.0856 C16H11+ 1 203.0855 0.25
204.0808 C15H10N+ 1 204.0808 -0.01
205.0886 C15H11N+ 1 205.0886 0.09
206.0718 C13H8N3+ 1 206.0713 2.51
206.0966 C15H12N+ 1 206.0964 0.85
208.0996 C14H12N2+ 1 208.0995 0.4
215.0853 C17H11+ 1 215.0855 -0.9
216.0813 C16H10N+ 1 216.0808 2.46
216.0914 C17H12+ 1 216.0934 -8.99
217.0886 C16H11N+ 1 217.0886 -0.13
218.0963 C16H12N+ 1 218.0964 -0.38
219.0807 C14H9N3+ 1 219.0791 7.33
219.0916 C15H11N2+ 1 219.0917 -0.34
219.1044 C16H13N+ 1 219.1043 0.9
221.1075 C15H13N2+ 1 221.1073 0.68
226.0777 C18H10+ 1 226.0777 0
227.0729 C17H9N+ 1 227.073 -0.16
227.0856 C18H11+ 1 227.0855 0.3
228.0808 C17H10N+ 1 228.0808 0.13
228.0936 C18H12+ 1 228.0934 0.99
229.0761 C16H9N2+ 1 229.076 0.23
229.0885 C17H11N+ 1 229.0886 -0.25
230.0963 C17H12N+ 1 230.0964 -0.35
231.0917 C16H11N2+ 1 231.0917 0.08
231.1043 C17H13N+ 1 231.1043 0.13
232.0996 C16H12N2+ 1 232.0995 0.3
233.1074 C16H13N2+ 1 233.1073 0.45
234.115 C16H14N2+ 1 234.1151 -0.44
237.0696 C19H9+ 1 237.0699 -0.98
239.0856 C19H11+ 1 239.0855 0.16
240.081 C18H10N+ 1 240.0808 0.9
241.0886 C18H11N+ 1 241.0886 0.16
242.0839 C17H10N2+ 1 242.0838 0.38
242.0965 C18H12N+ 1 242.0964 0.24
243.0914 C17H11N2+ 1 243.0917 -1.11
243.1041 C18H13N+ 1 243.1043 -0.43
244.0995 C17H12N2+ 1 244.0995 0.05
244.1121 C18H14N+ 1 244.1121 0.22
245.1073 C17H13N2+ 1 245.1073 -0.18
246.1149 C17H14N2+ 1 246.1151 -1.15
247.1236 C17H15N2+ 1 247.123 2.4
252.0804 C19H10N+ 1 252.0808 -1.32
253.0885 C19H11N+ 1 253.0886 -0.51
254.0964 C19H12N+ 1 254.0964 -0.06
255.0915 C18H11N2+ 1 255.0917 -0.51
255.1047 C19H13N+ 1 255.1043 1.69
256.0992 C18H12N2+ 1 256.0995 -1.02
256.1123 C19H14N+ 1 256.1121 0.75
257.1074 C18H13N2+ 1 257.1073 0.36
258.1021 C17H12N3+ 1 258.1026 -1.79
258.1154 C18H14N2+ 1 258.1151 0.8
259.1231 C18H15N2+ 1 259.123 0.64
260.1181 C17H14N3+ 1 260.1182 -0.33
269.1073 C19H13N2+ 1 269.1073 0
270.1017 C18H12N3+ 1 270.1026 -3.19
270.1153 C19H14N2+ 1 270.1151 0.53
271.1232 C19H15N2+ 1 271.123 0.82
272.1181 C18H14N3+ 1 272.1182 -0.55
273.1259 C18H15N3+ 1 273.126 -0.36
286.1339 C19H16N3+ 1 286.1339 0.23
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
54.0338 48053.3 7
65.0385 44476.6 6
79.0542 34561.8 5
80.0495 81790.4 12
91.0543 66479.6 10
92.0494 27279.1 4
93.0573 49565.3 7
94.0651 18241.4 2
95.0491 20982.4 3
103.0542 63246.1 9
106.0652 148749.8 23
115.0542 270702.1 42
117.0574 34104.4 5
117.0699 17424.2 2
118.0651 58155.1 9
119.0605 14136.9 2
120.081 10508.2 1
127.0539 57501.4 8
128.0495 33755.1 5
128.062 78418 12
130.0651 148427.7 23
131.0732 14695.5 2
139.0542 26423 4
140.0495 70821.7 11
141.0698 728450.9 113
142.0651 62105.1 9
143.0604 24616 3
143.0729 478164.2 74
144.0807 42129.6 6
145.0648 89666 14
145.0762 9293.8 1
151.0541 256765.7 40
152.062 244830.5 38
153.0573 167224.1 26
153.0697 54291.5 8
154.0651 409946.6 64
155.0494 52174 8
155.0605 185450.4 29
155.0725 60625.1 9
156.0809 11582 1
165.0696 12177.2 1
166.0653 111837.1 17
167.073 2090862 327
168.0807 2539136.8 397
169.0648 1778250.2 278
171.0916 25909.7 4
177.0573 397733.5 62
178.0651 2347667.2 367
179.0604 618532.4 96
179.0728 123709.2 19
180.0561 24048.4 3
180.0683 53072.3 8
180.0807 259845.4 40
181.076 72620 11
182.0839 18188.7 2
183.0802 27890.9 4
191.0859 12055.9 1
192.0683 25936.5 4
193.0762 337704.3 52
193.0883 48113.3 7
194.084 773823.9 121
195.0917 6387037 999
196.0994 22262.4 3
202.0776 130098 20
203.0731 19352.3 3
203.0856 29001.3 4
204.0808 140340.4 21
205.0886 18569.1 2
206.0718 16501.1 2
206.0966 17951.9 2
208.0996 19765.9 3
215.0853 81275 12
216.0813 37325.6 5
216.0914 9858.8 1
217.0886 182332.4 28
218.0963 84996.9 13
219.0807 16498.1 2
219.0916 62799.3 9
219.1044 20952.2 3
221.1075 104478 16
226.0777 209123.4 32
227.0729 32074.9 5
227.0856 66086.5 10
228.0808 146534.5 22
228.0936 39571.9 6
229.0761 23771.5 3
229.0885 33215.9 5
230.0963 382230.1 59
231.0917 29731.1 4
231.1043 27670.2 4
232.0996 75664.9 11
233.1074 28887.6 4
234.115 24354.6 3
237.0696 44143.5 6
239.0856 71261.4 11
240.081 43241.6 6
241.0886 132954.3 20
242.0839 21324.1 3
242.0965 115994.8 18
243.0914 18786.6 2
243.1041 132137.3 20
244.0995 17457.1 2
244.1121 50766 7
245.1073 483763.7 75
246.1149 32760.4 5
247.1236 16251.2 2
252.0804 70342 11
253.0885 104403.2 16
254.0964 767418.9 120
255.0915 196571.5 30
255.1047 59510.9 9
256.0992 207602.2 32
256.1123 128156.3 20
257.1074 94508.1 14
258.1021 9787.7 1
258.1154 53705.5 8
259.1231 24169.4 3
260.1181 10349 1
269.1073 504439.3 78
270.1017 22409.5 3
270.1153 80525.4 12
271.1232 727815.2 113
272.1181 510051.7 79
273.1259 91958.3 14
286.1339 290321.2 45
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