ACCESSION: MSBNK-LCSB-LU050202
RECORD_TITLE: Methyl red; LC-ESI-QFT; MS2; CE: 30; 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 9471
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9469
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17213843.75
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$SPLASH: splash10-0udi-0290000000-30db85809eff01c73990
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.35
  121.0284 C7H5O2+ 2 121.0284 0.14
  141.0698 C11H9+ 1 141.0699 -0.78
  148.0755 C9H10NO+ 1 148.0757 -0.95
  152.0618 C12H8+ 1 152.0621 -1.64
  153.0698 C12H9+ 1 153.0699 -0.71
  155.0854 C12H11+ 1 155.0855 -0.75
  162.1276 C11H16N+ 1 162.1277 -0.84
  165.0698 C13H9+ 1 165.0699 -0.34
  166.0777 C13H10+ 1 166.0777 -0.23
  167.0855 C13H11+ 1 167.0855 0.06
  168.0933 C13H12+ 1 168.0934 -0.37
  179.0858 C14H11+ 1 179.0855 1.35
  180.0569 C13H8O+ 2 180.057 -0.12
  180.0806 C13H10N+ 1 180.0808 -0.91
  181.0647 C13H9O+ 2 181.0648 -0.52
  181.0885 C13H11N+ 1 181.0886 -0.72
  183.0804 C13H11O+ 2 183.0804 -0.15
  194.0963 C14H12N+ 1 194.0964 -0.58
  195.1042 C14H13N+ 1 195.1043 -0.09
  196.112 C14H14N+ 1 196.1121 -0.37
  208.0755 C14H10NO+ 1 208.0757 -0.98
  209.0834 C14H11NO+ 1 209.0835 -0.58
  222.0913 C15H12NO+ 1 222.0913 -0.21
  223.099 C15H13NO+ 1 223.0992 -0.73
  224.1068 C15H14NO+ 1 224.107 -0.63
  226.134 C14H16N3+ 1 226.1339 0.43
  237.0892 C14H11N3O+ 1 237.0897 -2.12
  238.0992 C14H12N3O+ 1 238.0975 7.27
  252.1129 C15H14N3O+ 1 252.1131 -0.94
  270.1235 C15H16N3O2+ 1 270.1237 -0.73
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  115.0542 18231.9 2
  121.0284 15953.8 1
  141.0698 17706.6 2
  148.0755 334947.7 40
  152.0618 41242.6 4
  153.0698 767324.4 91
  155.0854 52098.9 6
  162.1276 40549.7 4
  165.0698 92805.9 11
  166.0777 23260.1 2
  167.0855 38653.9 4
  168.0933 13115.7 1
  179.0858 19762.6 2
  180.0569 64493.8 7
  180.0806 132996.1 15
  181.0647 148167.7 17
  181.0885 624248.9 74
  183.0804 59023.8 7
  194.0963 108810.2 13
  195.1042 29162.2 3
  196.112 1219404 145
  208.0755 42454.9 5
  209.0834 1306512.9 156
  222.0913 288353 34
  223.099 146825.5 17
  224.1068 841653.8 100
  226.134 25063.9 2
  237.0892 15548.2 1
  238.0992 55357.5 6
  252.1129 8352373.5 999
  270.1235 1661597.1 198
//