ACCESSION: MSBNK-LCSB-LU050204
RECORD_TITLE: Methyl red; 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 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 9445
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9443
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 26219533.1875
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: splash10-0ue9-0910000000-ec762d23f10a71fa7703
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.46
53.0386 C4H5+ 1 53.0386 -0.14
57.0698 C4H9+ 1 57.0699 -0.53
58.0651 C3H8N+ 1 58.0651 -0.18
65.0385 C5H5+ 1 65.0386 -0.96
67.0541 C5H7+ 1 67.0542 -1.73
68.0494 C4H6N+ 1 68.0495 -0.81
71.0854 C5H11+ 1 71.0855 -2.3
72.0444 C3H6NO+ 1 72.0444 0.19
72.0808 C4H10N+ 1 72.0808 0.07
74.0964 C4H12N+ 1 74.0964 -0.61
77.0385 C6H5+ 1 77.0386 -0.93
79.0542 C6H7+ 1 79.0542 -0.01
80.0495 C5H6N+ 1 80.0495 -0.31
81.0335 C5H5O+ 1 81.0335 0.22
81.0572 C5H7N+ 1 81.0573 -1.26
82.0286 C4H4NO+ 1 82.0287 -1.75
90.0103 C6H2O+ 1 90.01 3.57
91.0543 C7H7+ 1 91.0542 0.27
92.0494 C6H6N+ 1 92.0495 -0.51
92.062 C7H8+ 1 92.0621 -0.29
93.0699 C7H9+ 1 93.0699 0.14
94.0652 C6H8N+ 1 94.0651 0.43
95.0491 C6H7O+ 2 95.0491 -0.46
96.0808 C6H10N+ 1 96.0808 -0.09
103.0542 C8H7+ 1 103.0542 -0.45
104.0495 C7H6N+ 1 104.0495 0.2
105.0448 C6H5N2+ 1 105.0447 0.26
105.0573 C7H7N+ 1 105.0573 0.31
110.06 C6H8NO+ 1 110.06 -0.21
115.0542 C9H7+ 1 115.0542 0.18
117.0572 C8H7N+ 1 117.0573 -0.77
118.0651 C8H8N+ 1 118.0651 0.05
119.0731 C8H9N+ 1 119.073 1.04
120.0808 C8H10N+ 1 120.0808 0.24
121.0283 C7H5O2+ 2 121.0284 -0.68
121.0395 C6H5N2O+ 1 121.0396 -1.08
121.0885 C8H11N+ 1 121.0886 -1.05
124.0757 C7H10NO+ 1 124.0757 0.37
127.0543 C10H7+ 1 127.0542 0.28
128.0619 C10H8+ 1 128.0621 -1.01
129.07 C10H9+ 1 129.0699 0.8
130.065 C9H8N+ 1 130.0651 -1.04
131.073 C9H9N+ 1 131.073 0.73
132.081 C9H10N+ 1 132.0808 2.02
133.0763 C8H9N2+ 1 133.076 2.16
134.0838 C8H10N2+ 1 134.0838 -0.45
139.0542 C11H7+ 1 139.0542 -0.17
140.062 C11H8+ 1 140.0621 -0.48
141.0699 C11H9+ 1 141.0699 0.2
145.0647 C10H9O+ 2 145.0648 -0.94
147.1042 C10H13N+ 1 147.1043 -0.2
148.0757 C9H10NO+ 1 148.0757 -0.02
151.0542 C12H7+ 1 151.0542 -0.25
152.0621 C12H8+ 1 152.0621 0.47
153.0699 C12H9+ 1 153.0699 -0.11
154.065 C11H8N+ 1 154.0651 -0.86
154.0777 C12H10+ 1 154.0777 -0.19
155.0603 C10H7N2+ 1 155.0604 -0.62
155.074 C11H9N+ 1 155.073 6.64
155.0855 C12H11+ 1 155.0855 -0.46
157.0883 C11H11N+ 1 157.0886 -1.85
162.1276 C11H16N+ 1 162.1277 -0.84
163.1116 C11H15O+ 2 163.1117 -0.6
164.062 C13H8+ 1 164.0621 -0.08
165.07 C13H9+ 1 165.0699 0.49
166.0652 C12H8N+ 1 166.0651 0.43
166.0768 C13H10+ 1 166.0777 -5.47
167.0735 C12H9N+ 1 167.073 3.1
167.0856 C13H11+ 1 167.0855 0.43
168.057 C12H8O+ 2 168.057 0.41
168.0806 C12H10N+ 1 168.0808 -0.81
168.0934 C13H12+ 1 168.0934 -0.01
169.0649 C12H9O+ 2 169.0648 0.51
169.0886 C12H11N+ 1 169.0886 0.03
177.0699 C14H9+ 1 177.0699 0.04
178.0648 C13H8N+ 1 178.0651 -1.64
178.0777 C14H10+ 1 178.0777 -0.12
179.0605 C12H7N2+ 1 179.0604 0.7
179.0731 C13H9N+ 1 179.073 0.77
179.0859 C14H11+ 1 179.0855 1.86
180.0571 C13H8O+ 2 180.057 0.81
180.0808 C13H10N+ 1 180.0808 0.02
181.065 C13H9O+ 2 181.0648 0.91
181.0885 C13H11N+ 1 181.0886 -0.39
182.0726 C13H10O+ 2 182.0726 0.17
182.0837 C12H10N2+ 1 182.0838 -0.6
183.0802 C13H11O+ 2 183.0804 -1.32
191.0726 C14H9N+ 1 191.073 -1.7
192.0806 C14H10N+ 1 192.0808 -0.8
193.0648 C14H9O+ 2 193.0648 0.21
193.0742 C13H9N2+ 1 193.076 -9.45
193.0885 C14H11N+ 1 193.0886 -0.77
194.0604 C13H8NO+ 1 194.06 2.05
194.0965 C14H12N+ 1 194.0964 0.2
195.1043 C14H13N+ 1 195.1043 0.46
196.0758 C13H10NO+ 1 196.0757 0.52
196.1121 C14H14N+ 1 196.1121 0.33
204.0808 C15H10N+ 1 204.0808 0.05
206.06 C14H8NO+ 1 206.06 -0.08
207.0679 C14H9NO+ 1 207.0679 0.32
207.1042 C15H13N+ 1 207.1043 -0.46
208.0758 C14H10NO+ 1 208.0757 0.42
209.0835 C14H11NO+ 1 209.0835 0.15
212.0471 C11H6N3O2+ 1 212.0455 7.71
222.0914 C15H12NO+ 1 222.0913 0.34
223.0992 C15H13NO+ 1 223.0992 0.23
224.1069 C15H14NO+ 1 224.107 -0.22
236.0818 C14H10N3O+ 1 236.0818 0.04
237.09 C14H11N3O+ 1 237.0897 1.55
251.1052 C15H13N3O+ 1 251.1053 -0.54
252.1133 C15H14N3O+ 1 252.1131 0.69
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
53.0023 6401 1
53.0386 18488.4 4
57.0698 52686.8 11
58.0651 11481.4 2
65.0385 20375.2 4
67.0541 7262.9 1
68.0494 34237.7 7
71.0854 21314.2 4
72.0444 7436.2 1
72.0808 28881.4 6
74.0964 205594 45
77.0385 13706.3 3
79.0542 187308.7 41
80.0495 24341.9 5
81.0335 42082.4 9
81.0572 18235.6 4
82.0286 8602.8 1
90.0103 5709.2 1
91.0543 148360.6 32
92.0494 11544.2 2
92.062 20860.9 4
93.0699 68066.4 15
94.0652 82285.8 18
95.0491 48239.1 10
96.0808 49855.6 11
103.0542 55015.9 12
104.0495 11892.5 2
105.0448 17529.3 3
105.0573 117779.3 26
110.06 15817.3 3
115.0542 251868.6 55
117.0572 10100.7 2
118.0651 80934 17
119.0731 26243.3 5
120.0808 532372 118
121.0283 10350.7 2
121.0395 7391.3 1
121.0885 7334 1
124.0757 48720.5 10
127.0543 14729.4 3
128.0619 32480 7
129.07 72431.8 16
130.065 11451.7 2
131.073 34796.8 7
132.081 6441.5 1
133.0763 5592.4 1
134.0838 6333.5 1
139.0542 15302.7 3
140.062 22383.3 4
141.0699 169486 37
145.0647 11767.5 2
147.1042 17707.1 3
148.0757 3149051.5 698
151.0542 21454.5 4
152.0621 2051185.8 454
153.0699 4506318.5 999
154.065 23087.5 5
154.0777 253257.1 56
155.0603 20152 4
155.074 39875.5 8
155.0855 243403.5 53
157.0883 5576.5 1
162.1276 28612.6 6
163.1116 6725 1
164.062 6265.8 1
165.07 513391.3 113
166.0652 1007991.8 223
166.0768 112754.2 24
167.0735 33631 7
167.0856 140822 31
168.057 57477 12
168.0806 39829.4 8
168.0934 57348.5 12
169.0649 113059.3 25
169.0886 11258.3 2
177.0699 13158.4 2
178.0648 10085.1 2
178.0777 80959 17
179.0605 49838.2 11
179.0731 62296.2 13
179.0859 27914.9 6
180.0571 521241.8 115
180.0808 1930060.2 427
181.065 428863.3 95
181.0885 2675328.5 593
182.0726 25326.4 5
182.0837 6211.9 1
183.0802 21074.4 4
191.0726 8994.4 1
192.0806 13479 2
193.0648 29690.9 6
193.0742 6213.2 1
193.0885 25761.9 5
194.0604 73573.4 16
194.0965 379981.6 84
195.1043 418986.6 92
196.0758 96179.5 21
196.1121 432352.9 95
204.0808 60659.6 13
206.06 12348.9 2
207.0679 162842.4 36
207.1042 10256.3 2
208.0758 1167781.9 258
209.0835 1069164.6 237
212.0471 37967.7 8
222.0914 607840.7 134
223.0992 258166.8 57
224.1069 82784.3 18
236.0818 8591.2 1
237.09 7200 1
251.1052 36769.9 8
252.1133 87285.6 19
//
