ACCESSION: MSBNK-LCSB-LU050206
RECORD_TITLE: Methyl red; 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 502
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9367
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9363
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Methyl red
CH$NAME: 2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H15N3O2
CH$EXACT_MASS: 269.1164
CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O
CH$IUPAC: InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)
CH$LINK: CAS
493-52-7
CH$LINK: CHEBI
49770
CH$LINK: PUBCHEM
CID:10303
CH$LINK: INCHIKEY
CEQFOVLGLXCDCX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21493709
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 18.101 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 270.1237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6160757.625
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: splash10-0udi-2900000000-125ea28c0d289d8ea8e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.29
54.0339 C3H4N+ 1 54.0338 1.69
55.0179 C3H3O+ 1 55.0178 0.32
57.0699 C4H9+ 1 57.0699 -0.4
58.0652 C3H8N+ 1 58.0651 1.07
63.023 C5H3+ 1 63.0229 0.48
65.0386 C5H5+ 1 65.0386 -0.14
67.0542 C5H7+ 1 67.0542 -0.47
68.0494 C4H6N+ 1 68.0495 -0.92
72.0444 C3H6NO+ 1 72.0444 0.82
72.0806 C4H10N+ 1 72.0808 -1.94
74.0964 C4H12N+ 1 74.0964 -0.3
77.0385 C6H5+ 1 77.0386 -1.32
78.0464 C6H6+ 1 78.0464 -0.17
79.0542 C6H7+ 1 79.0542 -0.21
80.0495 C5H6N+ 1 80.0495 -0.12
81.0336 C5H5O+ 1 81.0335 0.97
81.0573 C5H7N+ 1 81.0573 0.24
82.0287 C4H4NO+ 1 82.0287 -0.26
91.0542 C7H7+ 1 91.0542 0.18
92.0495 C6H6N+ 1 92.0495 0.65
92.0621 C7H8+ 1 92.0621 0.04
93.0573 C6H7N+ 1 93.0573 0.09
93.0699 C7H9+ 1 93.0699 0.06
94.0651 C6H8N+ 1 94.0651 0.11
95.0492 C6H7O+ 2 95.0491 0.1
96.0443 C5H6NO+ 1 96.0444 -1.35
96.0807 C6H10N+ 1 96.0808 -0.56
103.0543 C8H7+ 1 103.0542 0.29
104.0495 C7H6N+ 1 104.0495 0.06
105.0448 C6H5N2+ 1 105.0447 0.7
105.0573 C7H7N+ 1 105.0573 0.09
109.0647 C7H9O+ 2 109.0648 -0.42
110.06 C6H8NO+ 1 110.06 -0.07
115.0542 C9H7+ 1 115.0542 0.12
117.057 C8H7N+ 1 117.0573 -2.33
118.0651 C8H8N+ 1 118.0651 -0.34
119.0603 C7H7N2+ 1 119.0604 -0.66
119.073 C8H9N+ 1 119.073 0.27
120.0808 C8H10N+ 1 120.0808 0.18
122.0601 C7H8NO+ 1 122.06 0.31
124.0758 C7H10NO+ 1 124.0757 0.74
127.0541 C10H7+ 1 127.0542 -1.34
128.062 C10H8+ 1 128.0621 -0.29
129.0697 C10H9+ 1 129.0699 -1.21
130.0652 C9H8N+ 1 130.0651 0.72
131.0732 C9H9N+ 1 131.073 1.78
132.0809 C9H10N+ 1 132.0808 0.98
133.0759 C8H9N2+ 1 133.076 -1.16
136.076 C8H10NO+ 1 136.0757 2.22
137.0471 C7H7NO2+ 1 137.0471 -0.05
138.0915 C8H12NO+ 1 138.0913 0.9
139.0542 C11H7+ 1 139.0542 -0.06
140.0495 C10H6N+ 1 140.0495 -0.02
140.0622 C11H8+ 1 140.0621 0.72
141.0699 C11H9+ 1 141.0699 0.2
145.0649 C10H9O+ 2 145.0648 0.64
146.0964 C10H12N+ 1 146.0964 -0.22
147.1043 C10H13N+ 1 147.1043 0.52
148.0757 C9H10NO+ 1 148.0757 -0.12
150.0465 C12H6+ 1 150.0464 0.44
151.0543 C12H7+ 1 151.0542 0.35
151.0628 C8H9NO2+ 1 151.0628 0.2
152.0621 C12H8+ 1 152.0621 0.17
153.0699 C12H9+ 1 153.0699 -0.11
154.0653 C11H8N+ 1 154.0651 1.12
154.0776 C12H10+ 1 154.0777 -0.58
155.049 C11H7O+ 2 155.0491 -1.09
155.0603 C10H7N2+ 1 155.0604 -0.23
155.0728 C11H9N+ 1 155.073 -1.23
155.0854 C12H11+ 1 155.0855 -0.75
164.0623 C13H8+ 1 164.0621 1.31
165.07 C13H9+ 1 165.0699 0.49
166.0652 C12H8N+ 1 166.0651 0.16
167.0493 C12H7O+ 2 167.0491 0.76
167.0729 C12H9N+ 1 167.073 -0.37
167.0856 C13H11+ 1 167.0855 0.7
168.0568 C12H8O+ 2 168.057 -0.87
168.081 C12H10N+ 1 168.0808 1.46
169.0648 C12H9O+ 2 169.0648 -0.03
171.0801 C12H11O+ 2 171.0804 -2.14
176.0624 C14H8+ 1 176.0621 2.1
177.07 C14H9+ 1 177.0699 0.47
178.0651 C13H8N+ 1 178.0651 -0.36
178.0777 C14H10+ 1 178.0777 -0.2
179.05 C13H7O+ 2 179.0491 4.72
179.0604 C12H7N2+ 1 179.0604 0.19
179.073 C13H9N+ 1 179.073 0.09
180.0571 C13H8O+ 2 180.057 0.73
180.0807 C13H10N+ 1 180.0808 -0.15
181.0648 C13H9O+ 2 181.0648 -0.19
181.0886 C13H11N+ 1 181.0886 -0.22
183.0802 C13H11O+ 2 183.0804 -1.4
184.076 C12H10NO+ 1 184.0757 1.63
190.0647 C14H8N+ 1 190.0651 -2.05
192.0809 C14H10N+ 1 192.0808 0.79
193.0886 C14H11N+ 1 193.0886 -0.06
194.0601 C13H8NO+ 1 194.06 0.25
194.0965 C14H12N+ 1 194.0964 0.2
195.1041 C14H13N+ 1 195.1043 -0.71
196.0757 C13H10NO+ 1 196.0757 -0.02
204.0807 C15H10N+ 1 204.0808 -0.17
206.0602 C14H8NO+ 1 206.06 0.74
207.0556 C13H7N2O+ 1 207.0553 1.36
207.0679 C14H9NO+ 1 207.0679 0.24
208.0759 C14H10NO+ 1 208.0757 0.78
209.0839 C14H11NO+ 1 209.0835 1.97
212.0469 C11H6N3O2+ 1 212.0455 7.06
222.0914 C15H12NO+ 1 222.0913 0.13
222.1025 C14H12N3+ 1 222.1026 -0.15
236.0827 C14H10N3O+ 1 236.0818 3.73
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
53.0386 89705 58
54.0339 4268 2
55.0179 3322.6 2
57.0699 5290.1 3
58.0652 6426.9 4
63.023 3231.6 2
65.0386 59109.6 38
67.0542 10293 6
68.0494 16590 10
72.0444 7003.2 4
72.0806 2968.8 1
74.0964 13774.4 8
77.0385 33007.4 21
78.0464 26968.9 17
79.0542 329542.5 214
80.0495 53620.9 34
81.0336 18001.1 11
81.0573 9252.9 6
82.0287 3407.8 2
91.0542 325402.4 211
92.0495 38457 25
92.0621 73794.8 48
93.0573 21379.2 13
93.0699 64835.7 42
94.0651 38460.4 25
95.0492 236946.6 154
96.0443 8314.7 5
96.0807 15262.1 9
103.0543 78860.1 51
104.0495 121566 79
105.0448 96551.9 62
105.0573 366692 238
109.0647 6341.1 4
110.06 18250.4 11
115.0542 129928.2 84
117.057 11972.8 7
118.0651 92706.3 60
119.0603 8212.3 5
119.073 52028.7 33
120.0808 187552.7 122
122.0601 4997.1 3
124.0758 17742.4 11
127.0541 18338.5 11
128.062 45304.6 29
129.0697 18571.2 12
130.0652 9129.8 5
131.0732 4975 3
132.0809 22253.3 14
133.0759 12492.6 8
136.076 3082.2 2
137.0471 6562.5 4
138.0915 4989.1 3
139.0542 126320.1 82
140.0495 56735.4 36
140.0622 24727.2 16
141.0699 29561.4 19
145.0649 34520.7 22
146.0964 4725.6 3
147.1043 8788.9 5
148.0757 294057.1 191
150.0465 7024.1 4
151.0543 16695.9 10
151.0628 11722.6 7
152.0621 1535145.1 999
153.0699 587996.1 382
154.0653 15430.8 10
154.0776 46906.1 30
155.049 7494 4
155.0603 59745.9 38
155.0728 3188.4 2
155.0854 4256.1 2
164.0623 4938.1 3
165.07 151050.2 98
166.0652 672791.3 437
167.0493 15714.9 10
167.0729 11553.5 7
167.0856 22216.2 14
168.0568 16496.2 10
168.081 7504.8 4
169.0648 117413.8 76
171.0801 6486.2 4
176.0624 5598.4 3
177.07 4318.5 2
178.0651 20413.7 13
178.0777 14517.9 9
179.05 4113.1 2
179.0604 44656.8 29
179.073 32515.4 21
180.0571 124962.6 81
180.0807 636171.4 413
181.0648 65829.4 42
181.0886 65251.3 42
183.0802 3123 2
184.076 3881.5 2
190.0647 11478.5 7
192.0809 4807.4 3
193.0886 8820.2 5
194.0601 16987.3 11
194.0965 78660.1 51
195.1041 21422.9 13
196.0757 47574.9 30
204.0807 7338 4
206.0602 29495.2 19
207.0556 18498.2 12
207.0679 52620 34
208.0759 144785.7 94
209.0839 4336.8 2
212.0469 7156.7 4
222.0914 63787.4 41
222.1025 11530.3 7
236.0827 2825 1
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