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MassBank Record: MSBNK-LCSB-LU136804

2-Amino-6-methoxybenzothiazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU136804
RECORD_TITLE: 2-Amino-6-methoxybenzothiazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 5858
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5856

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 22268498.46875
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$SPLASH: splash10-0159-0900000000-b93cafe036c2008142ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9904 CH2NS+ 1 59.9902 2.26
  67.0416 C4H5N+ 1 67.0417 -0.91
  69.0446 C3H5N2+ 1 69.0447 -1.87
  81.0447 C4H5N2+ 1 81.0447 -0.74
  81.0575 C5H7N+ 1 81.0573 1.86
  93.0573 C6H7N+ 1 93.0573 -0.49
  94.0652 C6H8N+ 1 94.0651 0.75
  95.0492 C6H7O+ 1 95.0491 0.11
  96.0028 C5H4S+ 1 96.0028 -0.12
  107.0366 C6H5NO+ 1 107.0366 0.23
  108.0444 C6H6NO+ 1 108.0444 0.06
  108.0556 C7H8O+ 1 108.057 -12.32
  110.06 C6H8NO+ 1 110.06 0
  111.0138 C5H5NS+ 1 111.0137 0.78
  111.0263 C6H7S+ 1 111.0263 0.07
  122.0059 C6H4NS+ 1 122.0059 -0.19
  122.0601 C7H8NO+ 1 122.06 0.27
  123.9978 C6H4OS+ 1 123.9977 0.66
  133.0395 C7H5N2O+ 1 133.0396 -0.98
  138.0246 C6H6N2S+ 1 138.0246 0.2
  139.0086 C6H5NOS+ 1 139.0086 -0.07
  139.0212 C7H7OS+ 1 139.0212 0.02
  148.0631 C8H8N2O+ 1 148.0631 -0.08
  149.0168 C7H5N2S+ 1 149.0168 -0.02
  150.0247 C7H6N2S+ 1 150.0246 0.2
  153.0481 C7H9N2S+ 1 153.0481 -0.14
  154.0322 C7H8NOS+ 1 154.0321 0.32
  166.0195 C7H6N2OS+ 1 166.0195 0.06
  180.0354 C8H8N2OS+ 1 180.0352 1.27
  181.043 C8H9N2OS+ 1 181.043 -0.24
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  59.9904 18605.4 1
  67.0416 11281.3 1
  69.0446 27857.8 2
  81.0447 12879.6 1
  81.0575 11005.4 1
  93.0573 30838.6 2
  94.0652 34707.2 3
  95.0492 72214.1 6
  96.0028 37367.4 3
  107.0366 21862.9 2
  108.0444 12832.1 1
  108.0556 33662.9 3
  110.06 29171.7 2
  111.0138 62093.7 5
  111.0263 31291.7 2
  122.0059 34973.4 3
  122.0601 120448.1 11
  123.9978 66154.9 6
  133.0395 12057.2 1
  138.0246 1601797.1 152
  139.0086 22221.8 2
  139.0212 297760.7 28
  148.0631 96675.8 9
  149.0168 69675.3 6
  150.0247 448543.5 42
  153.0481 17698.6 1
  154.0322 221246.3 21
  166.0195 10488743 999
  180.0354 17375.5 1
  181.043 6555205.5 624
//

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