ACCESSION: MSBNK-LCSB-LU022903
RECORD_TITLE: C.I. Basic Red 9; 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 229
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6896
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6895
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: C.I. Basic Red 9
CH$NAME: 4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇N₃
CH$EXACT_MASS: 287.1422
CH$SMILES: NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1
CH$IUPAC: InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2
CH$LINK: CAS 569-61-9
CH$LINK: CHEBI 75372
CH$LINK: PUBCHEM CID:11293
CH$LINK: INCHIKEY AFAIELJLZYUNPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10819

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 13.053 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 288.1495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40158243.375
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$SPLASH: splash10-000i-0290000000-6012bc4fbad6bfd180ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.0807 C12H10N+ 1 168.0808 -0.48
  178.0649 C13H8N+ 1 178.0651 -1.06
  195.0916 C13H11N2+ 1 195.0917 -0.23
  221.1074 C15H13N2+ 1 221.1073 0.13
  230.0962 C17H12N+ 1 230.0964 -1.08
  244.1119 C18H14N+ 1 244.1121 -0.65
  245.1072 C17H13N2+ 1 245.1073 -0.62
  246.1152 C17H14N2+ 1 246.1151 0.28
  254.0967 C19H12N+ 1 254.0964 1.08
  255.1036 C19H13N+ 1 255.1043 -2.62
  259.123 C18H15N2+ 1 259.123 0.28
  270.115 C19H14N2+ 1 270.1151 -0.38
  271.1227 C19H15N2+ 1 271.123 -0.98
  272.1309 C19H16N2+ 1 272.1308 0.45
  273.1259 C18H15N3+ 1 273.126 -0.36
  286.1338 C19H16N3+ 1 286.1339 -0.41
  287.1418 C19H17N3+ 1 287.1417 0.3
  288.1493 C19H18N3+ 1 288.1495 -0.69
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  168.0807 330919.9 11
  178.0649 41084.1 1
  195.0916 6983059 252
  221.1074 32117.6 1
  230.0962 36122.7 1
  244.1119 31357.8 1
  245.1072 56937.3 2
  246.1152 33673.2 1
  254.0967 59881.6 2
  255.1036 52614 1
  259.123 37117.3 1
  270.115 31956.7 1
  271.1227 407273.2 14
  272.1309 100889.2 3
  273.1259 483234.4 17
  286.1338 47979.8 1
  287.1418 87312.1 3
  288.1493 27664590 999
//