ACCESSION: MSBNK-LCSB-LU136802
RECORD_TITLE: 2-Amino-6-methoxybenzothiazole; 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 1368
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5855
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5853
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Amino-6-methoxybenzothiazole
CH$NAME: 6-methoxy-1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₈N₂OS
CH$EXACT_MASS: 180.0357
CH$SMILES: COC1=CC2=C(C=C1)N=C(N)S2
CH$IUPAC: InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
CH$LINK: CAS 1747-60-0
CH$LINK: PUBCHEM CID:15630
CH$LINK: INCHIKEY KZHGPDSVHSDCMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14869

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 11.161 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 181.043
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14702247.4375
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$SPLASH: splash10-001i-0900000000-1200062d945c80701c7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0446 C3H5N2+ 1 69.0447 -2.2
  150.0248 C7H6N2S+ 1 150.0246 1.12
  152.0284 C8H8OS+ 1 152.029 -4.36
  154.0326 C7H8NOS+ 1 154.0321 3.09
  166.0196 C7H6N2OS+ 1 166.0195 0.15
  181.0429 C8H9N2OS+ 1 181.043 -0.57
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  69.0446 27336.7 1
  150.0248 24979.3 1
  152.0284 25316.7 1
  154.0326 16974.3 1
  166.0196 520349.1 31
  181.0429 16541315 999
//