ACCESSION: MSBNK-LCSB-LU050205
RECORD_TITLE: Methyl red; 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 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 9443
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9441
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 22191349.875
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: splash10-0ue9-1900000000-8abb31a89035c378cea2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -0.99
53.0386 C4H5+ 1 53.0386 0.22
54.0339 C3H4N+ 1 54.0338 0.77
55.0179 C3H3O+ 1 55.0178 1.84
57.0699 C4H9+ 1 57.0699 0.81
58.0652 C3H8N+ 1 58.0651 0.54
63.0228 C5H3+ 1 63.0229 -2.55
65.0386 C5H5+ 1 65.0386 -0.26
67.0542 C5H7+ 1 67.0542 -0.7
68.0494 C4H6N+ 1 68.0495 -1.26
72.0444 C3H6NO+ 1 72.0444 -0.56
72.0808 C4H10N+ 1 72.0808 -0.35
74.0964 C4H12N+ 1 74.0964 -0.51
77.0385 C6H5+ 1 77.0386 -1.42
78.0464 C6H6+ 1 78.0464 -0.36
79.0542 C6H7+ 1 79.0542 -0.4
80.0495 C5H6N+ 1 80.0495 0.17
81.0335 C5H5O+ 1 81.0335 -0.06
81.0573 C5H7N+ 1 81.0573 -0.32
90.0104 C6H2O+ 1 90.01 4.42
91.0542 C7H7+ 1 91.0542 0.18
92.0495 C6H6N+ 1 92.0495 -0.1
92.062 C7H8+ 1 92.0621 -0.21
93.0573 C6H7N+ 1 93.0573 -0.16
93.0699 C7H9+ 1 93.0699 0.47
94.0652 C6H8N+ 1 94.0651 0.27
95.0491 C6H7O+ 2 95.0491 0.02
96.0442 C5H6NO+ 1 96.0444 -1.51
96.0807 C6H10N+ 1 96.0808 -0.56
103.0542 C8H7+ 1 103.0542 0.14
104.0495 C7H6N+ 1 104.0495 0.13
105.0448 C6H5N2+ 1 105.0447 0.77
105.0573 C7H7N+ 1 105.0573 0.16
109.0647 C7H9O+ 2 109.0648 -1.05
110.0601 C6H8NO+ 1 110.06 0.13
115.0542 C9H7+ 1 115.0542 -0.01
117.0571 C8H7N+ 1 117.0573 -1.48
118.0651 C8H8N+ 1 118.0651 -0.47
119.0605 C7H7N2+ 1 119.0604 1.26
119.0729 C8H9N+ 1 119.073 -0.05
120.0808 C8H10N+ 1 120.0808 0.12
121.0395 C6H5N2O+ 1 121.0396 -0.83
122.0602 C7H8NO+ 1 122.06 1.69
124.0756 C7H10NO+ 1 124.0757 -0.61
127.054 C10H7+ 1 127.0542 -1.64
128.062 C10H8+ 1 128.0621 -0.53
129.0697 C10H9+ 1 129.0699 -1.21
130.0653 C9H8N+ 1 130.0651 1.42
131.0731 C9H9N+ 1 131.073 0.97
132.0808 C9H10N+ 1 132.0808 0.29
133.0761 C8H9N2+ 1 133.076 0.44
134.0837 C8H10N2+ 1 134.0838 -0.79
136.0758 C8H10NO+ 1 136.0757 0.54
137.0472 C7H7NO2+ 1 137.0471 0.17
138.0911 C8H12NO+ 1 138.0913 -1.64
139.0541 C11H7+ 1 139.0542 -1.05
140.0495 C10H6N+ 1 140.0495 -0.13
140.0622 C11H8+ 1 140.0621 1.16
141.0699 C11H9+ 1 141.0699 0.3
145.065 C10H9O+ 2 145.0648 1.27
146.0959 C10H12N+ 1 146.0964 -3.67
147.1044 C10H13N+ 1 147.1043 1.35
148.0757 C9H10NO+ 1 148.0757 -0.12
150.0466 C12H6+ 1 150.0464 1.05
151.0544 C12H7+ 1 151.0542 1.26
151.0629 C8H9NO2+ 1 151.0628 0.6
152.0621 C12H8+ 1 152.0621 0.17
153.0698 C12H9+ 1 153.0699 -0.21
154.0662 C11H8N+ 1 154.0651 7.16
154.0776 C12H10+ 1 154.0777 -0.38
155.0492 C11H7O+ 2 155.0491 0.68
155.0605 C10H7N2+ 1 155.0604 0.56
155.0733 C11H9N+ 1 155.073 2.22
155.0855 C12H11+ 1 155.0855 -0.06
157.0882 C11H11N+ 1 157.0886 -2.43
162.1274 C11H16N+ 1 162.1277 -1.88
165.0699 C13H9+ 1 165.0699 0.21
166.0652 C12H8N+ 1 166.0651 0.16
167.0491 C12H7O+ 2 167.0491 -0.07
167.0732 C12H9N+ 1 167.073 1.63
167.0854 C13H11+ 1 167.0855 -0.57
168.0569 C12H8O+ 2 168.057 -0.23
168.0807 C12H10N+ 1 168.0808 -0.35
168.0933 C13H12+ 1 168.0934 -0.46
169.0648 C12H9O+ 2 169.0648 -0.12
169.0888 C12H11N+ 1 169.0886 1.38
171.0803 C12H11O+ 2 171.0804 -0.8
176.0622 C14H8+ 1 176.0621 0.63
177.07 C14H9+ 1 177.0699 0.9
178.0651 C13H8N+ 1 178.0651 0.07
178.0777 C14H10+ 1 178.0777 -0.2
179.0502 C13H7O+ 2 179.0491 5.74
179.0605 C12H7N2+ 1 179.0604 0.61
179.073 C13H9N+ 1 179.073 0.43
179.0859 C14H11+ 1 179.0855 2.29
180.0571 C13H8O+ 2 180.057 0.9
180.0807 C13H10N+ 1 180.0808 -0.32
181.0648 C13H9O+ 2 181.0648 0.23
181.0885 C13H11N+ 1 181.0886 -0.47
182.0731 C13H10O+ 2 182.0726 2.68
182.0839 C12H10N2+ 1 182.0838 0.23
183.0802 C13H11O+ 2 183.0804 -1.48
184.0753 C12H10NO+ 1 184.0757 -2.19
190.0652 C14H8N+ 1 190.0651 0.51
192.0807 C14H10N+ 1 192.0808 -0.48
193.0652 C14H9O+ 2 193.0648 2.1
193.0888 C14H11N+ 1 193.0886 1.05
194.0602 C13H8NO+ 1 194.06 0.8
194.0964 C14H12N+ 1 194.0964 0.05
195.1043 C14H13N+ 1 195.1043 0.22
196.0758 C13H10NO+ 1 196.0757 0.37
196.1121 C14H14N+ 1 196.1121 0.33
204.0809 C15H10N+ 1 204.0808 0.8
206.0601 C14H8NO+ 1 206.06 0.07
207.0556 C13H7N2O+ 1 207.0553 1.66
207.0677 C14H9NO+ 1 207.0679 -0.79
208.0758 C14H10NO+ 1 208.0757 0.34
209.0835 C14H11NO+ 1 209.0835 0.08
212.0471 C11H6N3O2+ 1 212.0455 7.56
222.0913 C15H12NO+ 1 222.0913 0
222.1021 C14H12N3+ 1 222.1026 -2.21
223.0996 C15H13NO+ 1 223.0992 2.08
236.0817 C14H10N3O+ 1 236.0818 -0.67
251.1051 C15H13N3O+ 1 251.1053 -0.85
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
53.0021 7705.4 2
53.0386 55559.3 20
54.0339 6384.9 2
55.0179 4112 1
57.0699 33890.7 12
58.0652 20991.6 7
63.0228 4105.8 1
65.0386 48968 18
67.0542 13363.6 5
68.0494 25868.6 9
72.0444 11194 4
72.0808 24217.7 9
74.0964 108947.5 40
77.0385 31561.8 11
78.0464 10503.1 3
79.0542 463852.6 174
80.0495 71427.8 26
81.0335 45099.3 16
81.0573 17285.4 6
90.0104 5391.8 2
91.0542 391294.9 146
92.0495 39219.8 14
92.062 77991 29
93.0573 20091.4 7
93.0699 150066.1 56
94.0652 80156.9 30
95.0491 187842.2 70
96.0442 8795.4 3
96.0807 44395.2 16
103.0542 131836.5 49
104.0495 56437.1 21
105.0448 58157.6 21
105.0573 403813.2 151
109.0647 5930.2 2
110.0601 40538.6 15
115.0542 227666.8 85
117.0571 13751.8 5
118.0651 131869.6 49
119.0605 12525.7 4
119.0729 58129.4 21
120.0808 621774.6 233
121.0395 5162.4 1
122.0602 5647 2
124.0756 49605.9 18
127.054 22755.6 8
128.062 53938.2 20
129.0697 54641 20
130.0653 12706.8 4
131.0731 19551 7
132.0808 17568.9 6
133.0761 10774.1 4
134.0837 9526.9 3
136.0758 7053.8 2
137.0472 7812.6 2
138.0911 14031.3 5
139.0541 69780 26
140.0495 20271.7 7
140.0622 37785.8 14
141.0699 106162.7 39
145.065 38816.3 14
146.0959 7063.8 2
147.1044 23284.7 8
148.0757 1585679.1 595
150.0466 6151.7 2
151.0544 36672 13
151.0629 10393 3
152.0621 2661716.2 999
153.0698 1926434.1 723
154.0662 31745.5 11
154.0776 197874.2 74
155.0492 6179.8 2
155.0605 44580.9 16
155.0733 21072.2 7
155.0855 65930.3 24
157.0882 6847.6 2
162.1274 11445.4 4
165.0699 330594.1 124
166.0652 1379456.2 517
167.0491 24973.5 9
167.0732 25789.9 9
167.0854 60538.8 22
168.0569 45102.8 16
168.0807 18708 7
168.0933 6794.2 2
169.0648 170016.2 63
169.0888 8578.4 3
171.0803 19743.8 7
176.0622 8162.3 3
177.07 12282.4 4
178.0651 14914 5
178.0777 45013.3 16
179.0502 6839.5 2
179.0605 72303.9 27
179.073 70699.1 26
179.0859 7554.4 2
180.0571 327316.9 122
180.0807 1763359.9 661
181.0648 246315 92
181.0885 726427.2 272
182.0731 8576.4 3
182.0839 5774.6 2
183.0802 5530.4 2
184.0753 4759.3 1
190.0652 10938 4
192.0807 8260.3 3
193.0652 19021.1 7
193.0888 17744.8 6
194.0602 64414 24
194.0964 241892.1 90
195.1043 162030.9 60
196.0758 126942.7 47
196.1121 30552.1 11
204.0809 28630.2 10
206.0601 45727.6 17
207.0556 17614.4 6
207.0677 128234.6 48
208.0758 750605.6 281
209.0835 128910.2 48
212.0471 34008.3 12
222.0913 311825.4 117
222.1021 17001.4 6
223.0996 38071.3 14
236.0817 17851.9 6
251.1051 16741.5 6
//
