ACCESSION: MSBNK-LCSB-LU050203
RECORD_TITLE: Methyl red; LC-ESI-QFT; MS2; CE: 45; 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 9467
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9462
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14844561.79688
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: splash10-0uea-0930000000-88956238801696e8fa7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.15
55.0178 C3H3O+ 1 55.0178 -0.37
57.0698 C4H9+ 1 57.0699 -1.2
65.0386 C5H5+ 1 65.0386 0.21
68.0494 C4H6N+ 1 68.0495 -0.59
71.0854 C5H11+ 1 71.0855 -1.87
72.0808 C4H10N+ 1 72.0808 0.07
74.0963 C4H12N+ 1 74.0964 -1.33
77.0385 C6H5+ 1 77.0386 -1.12
79.0541 C6H7+ 1 79.0542 -1.08
81.0333 C5H5O+ 2 81.0335 -1.76
81.0572 C5H7N+ 1 81.0573 -0.89
90.0106 C6H2O+ 1 90.01 6.53
91.0541 C7H7+ 1 91.0542 -0.99
93.0696 C7H9+ 1 93.0699 -3.22
94.0651 C6H8N+ 1 94.0651 -0.62
95.049 C6H7O+ 2 95.0491 -1.42
96.0808 C6H10N+ 1 96.0808 0.15
115.0541 C9H7+ 1 115.0542 -0.81
118.065 C8H8N+ 1 118.0651 -1.12
120.0807 C8H10N+ 1 120.0808 -0.46
121.0283 C7H5O2+ 2 121.0284 -1.25
121.0884 C8H11N+ 1 121.0886 -1.36
124.0758 C7H10NO+ 1 124.0757 0.56
128.0619 C10H8+ 1 128.0621 -1.13
129.0697 C10H9+ 1 129.0699 -1.45
131.0729 C9H9N+ 1 131.073 -0.31
139.0537 C11H7+ 1 139.0542 -4.01
141.0698 C11H9+ 1 141.0699 -0.56
147.1046 C10H13N+ 1 147.1043 2.29
148.0756 C9H10NO+ 1 148.0757 -0.64
151.055 C12H7+ 1 151.0542 5.3
152.062 C12H8+ 1 152.0621 -0.23
153.0698 C12H9+ 1 153.0699 -0.71
154.0652 C11H8N+ 1 154.0651 0.72
154.0776 C12H10+ 1 154.0777 -0.78
155.073 C11H9N+ 1 155.073 0.25
155.0853 C12H11+ 1 155.0855 -1.15
162.1275 C11H16N+ 1 162.1277 -1.69
163.1114 C11H15O+ 2 163.1117 -2.38
165.0698 C13H9+ 1 165.0699 -0.34
166.0651 C12H8N+ 1 166.0651 -0.21
166.0776 C13H10+ 1 166.0777 -0.5
167.0734 C12H9N+ 1 167.073 2.46
167.0854 C13H11+ 1 167.0855 -0.85
168.0567 C12H8O+ 2 168.057 -1.32
168.0808 C12H10N+ 1 168.0808 -0.08
168.0932 C13H12+ 1 168.0934 -1.19
169.0651 C12H9O+ 2 169.0648 1.59
169.0883 C12H11N+ 1 169.0886 -1.69
177.0701 C14H9+ 1 177.0699 0.99
178.0776 C14H10+ 1 178.0777 -0.37
179.0601 C12H7N2+ 1 179.0604 -1.52
179.0727 C13H9N+ 1 179.073 -1.45
179.0856 C14H11+ 1 179.0855 0.41
180.057 C13H8O+ 2 180.057 0.13
180.0807 C13H10N+ 1 180.0808 -0.58
181.0649 C13H9O+ 2 181.0648 0.74
181.0884 C13H11N+ 1 181.0886 -0.89
182.0721 C13H10O+ 2 182.0726 -2.68
183.0803 C13H11O+ 2 183.0804 -0.9
191.0723 C14H9N+ 1 191.073 -3.54
192.0798 C14H10N+ 1 192.0808 -4.93
193.0647 C14H9O+ 2 193.0648 -0.58
193.0762 C13H9N2+ 1 193.076 0.75
193.0883 C14H11N+ 1 193.0886 -1.72
194.0601 C13H8NO+ 1 194.06 0.17
194.0964 C14H12N+ 1 194.0964 -0.27
195.0815 C14H11O+ 2 195.0804 5.34
195.1042 C14H13N+ 1 195.1043 -0.17
196.112 C14H14N+ 1 196.1121 -0.37
204.0804 C15H10N+ 1 204.0808 -1.67
206.0968 C15H12N+ 1 206.0964 1.59
207.0678 C14H9NO+ 1 207.0679 -0.42
207.1046 C15H13N+ 1 207.1043 1.46
208.0756 C14H10NO+ 1 208.0757 -0.32
209.0834 C14H11NO+ 1 209.0835 -0.58
212.0471 C11H6N3O2+ 1 212.0455 8
222.0912 C15H12NO+ 1 222.0913 -0.48
223.099 C15H13NO+ 1 223.0992 -0.52
224.1068 C15H14NO+ 1 224.107 -0.63
226.1335 C14H16N3+ 1 226.1339 -1.66
237.0899 C14H11N3O+ 1 237.0897 1.1
238.098 C14H12N3O+ 1 238.0975 2.34
252.1129 C15H14N3O+ 1 252.1131 -0.76
270.1236 C15H16N3O2+ 1 270.1237 -0.5
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
53.0386 3851.2 1
55.0178 3354.2 1
57.0698 17141 5
65.0386 3433.8 1
68.0494 19374.8 6
71.0854 7536.7 2
72.0808 5546.9 1
74.0963 66698.5 20
77.0385 4980.7 1
79.0541 9386.3 2
81.0333 4278.8 1
81.0572 8092.5 2
90.0106 8114.2 2
91.0541 20230.4 6
93.0696 3321.4 1
94.0651 24164.4 7
95.049 7716.7 2
96.0808 5593.5 1
115.0541 96595.9 30
118.065 30167 9
120.0807 46397.2 14
121.0283 16348 5
121.0884 5302.3 1
124.0758 5970.3 1
128.0619 6721 2
129.0697 21990 6
131.0729 17262.6 5
139.0537 4895.5 1
141.0698 99102.4 31
147.1046 6541.8 2
148.0756 1488988.4 468
151.055 5261.1 1
152.062 390632.4 122
153.0698 3177696.8 999
154.0652 6807.3 2
154.0776 77052.4 24
155.073 15059.1 4
155.0853 210472 66
162.1275 40389.4 12
163.1114 12452.8 3
165.0698 311512.9 97
166.0651 126548.6 39
166.0776 76595.8 24
167.0734 19449.2 6
167.0854 112232.5 35
168.0567 11908 3
168.0808 23856 7
168.0932 50676.4 15
169.0651 16832.6 5
169.0883 6762 2
177.0701 8350.3 2
178.0776 30736 9
179.0601 5233.3 1
179.0727 8272.4 2
179.0856 37158.1 11
180.057 251595.6 79
180.0807 644307.2 202
181.0649 342195.9 107
181.0884 2216774.2 696
182.0721 20196.3 6
183.0803 56358.1 17
191.0723 4772.2 1
192.0798 3397 1
193.0647 21580.5 6
193.0762 8648 2
193.0883 7254.8 2
194.0601 17312.5 5
194.0964 272582.6 85
195.0815 12930.4 4
195.1042 199838.7 62
196.112 1446773 454
204.0804 20646.9 6
206.0968 5366.7 1
207.0678 42503.8 13
207.1046 10496.6 3
208.0756 358799.8 112
209.0834 2055538.5 646
212.0471 13731.2 4
222.0912 504140.3 158
223.099 359666.5 113
224.1068 486329.1 152
226.1335 11314.6 3
237.0899 3938.1 1
238.098 7075.7 2
252.1129 1446925.6 454
270.1236 30108.8 9
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