ACCESSION: MSBNK-LCSB-LU050201
RECORD_TITLE: Methyl red; LC-ESI-QFT; MS2; CE: 15; 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 9503
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9501
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 30145157.25
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$SPLASH: splash10-0fk9-0090000000-fda9e400a480eb93c97a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0757 C9H10NO+ 1 148.0757 -0.02
  153.0699 C12H9+ 1 153.0699 -0.11
  162.1277 C11H16N+ 1 162.1277 -0.19
  181.0646 C13H9O+ 2 181.0648 -0.95
  181.0888 C13H11N+ 1 181.0886 1.21
  196.1121 C14H14N+ 1 196.1121 0.25
  209.0836 C14H11NO+ 1 209.0835 0.37
  222.0914 C15H12NO+ 1 222.0913 0.2
  224.1071 C15H14NO+ 1 224.107 0.46
  237.0904 C14H11N3O+ 1 237.0897 3.22
  238.0992 C14H12N3O+ 1 238.0975 7.21
  252.1131 C15H14N3O+ 1 252.1131 -0.1
  270.1237 C15H16N3O2+ 1 270.1237 -0.16
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  148.0757 22808.1 1
  153.0699 54584.5 4
  162.1277 27451.5 2
  181.0646 16245.5 1
  181.0888 43497.1 3
  196.1121 141549.3 11
  209.0836 129825.1 10
  222.0914 32624 2
  224.1071 187200.9 14
  237.0904 13901.7 1
  238.0992 110491.1 8
  252.1131 7347857 574
  270.1237 12770582 999
//