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MassBank Record: MSBNK-Eawag-EQ337408

2-Aminobenzothiazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ337408
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3374

CH$NAME: 2-Aminobenzothiazole
CH$NAME: benzo(d)thiazol-2-amine
CH$NAME: 1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2S
CH$EXACT_MASS: 150.02517
CH$SMILES: c1ccc2c(c1)nc(s2)N
CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
CH$LINK: CAS 136-95-8
CH$LINK: PUBCHEM CID:8706
CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8382
CH$LINK: COMPTOX DTXSID1024467

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 151.0325
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-014i-9200000000-68e3902e8e2fda30afa0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.17
  51.023 C4H3+ 1 51.0229 1.05
  53.0023 C3HO+ 1 53.0022 1.3
  53.0386 C4H5+ 1 53.0386 1.2
  53.9975 C2NO+ 1 53.9974 0.93
  54.0465 C4H6+ 1 54.0464 2.38
  57.9873 C2H2S+ 1 57.9872 1.51
  59.9903 CH2NS+ 1 59.9902 1.06
  62.0151 C5H2+ 1 62.0151 -0.83
  63.023 C5H3+ 1 63.0229 1.01
  64.0182 C4H2N+ 1 64.0182 0.85
  64.0308 C5H4+ 1 64.0308 0.29
  65.0386 C5H5+ 1 65.0386 0.67
  66.0464 C5H6+ 1 66.0464 0.43
  67.0417 C4H5N+ 1 67.0417 1.04
  68.9794 C3HS+ 1 68.9793 0.62
  69.9872 C3H2S+ 1 69.9872 -0.04
  70.9951 C3H3S+ 1 70.995 0.74
  77.0386 C6H5+ 1 77.0386 0.04
  80.0495 C5H6N+ 1 80.0495 0.3
  81.0336 C5H5O+ 1 81.0335 0.97
  81.9872 C4H2S+ 1 81.9872 0.34
  82.995 C4H3S+ 1 82.995 0.39
  90.0339 C6H4N+ 1 90.0338 1.27
  91.0417 C6H5N+ 1 91.0417 1.09
  92.0496 C6H6N+ 1 92.0495 0.92
  92.9795 C5HS+ 1 92.9793 1.53
  93.0574 C6H7N+ 1 93.0573 1.07
  94.9951 C5H3S+ 1 94.995 0.97
  95.0492 C6H7O+ 1 95.0491 0.93
  96.0029 C5H4S+ 1 96.0028 0.6
  96.0445 C5H6NO+ 1 96.0444 0.83
  97.0108 C5H5S+ 1 97.0106 1.06
  105.0448 C6H5N2+ 1 105.0447 1.1
  106.995 C6H3S+ 1 106.995 0.21
  108.0029 C6H4S+ 1 108.0028 0.72
  109.0108 C6H5S+ 1 109.0106 1.12
  118.0526 C7H6N2+ 1 118.0525 0.51
  119.0605 C7H7N2+ 1 119.0604 0.8
  122.0061 C6H4NS+ 1 122.0059 2
  123.0139 C6H5NS+ 1 123.0137 1.53
  124.0217 C6H6NS+ 1 124.0215 1.24
  132.9981 C7H3NS+ 1 132.9981 0.29
  134.006 C7H4NS+ 1 134.0059 0.77
  150.0249 C7H6N2S+ 1 150.0246 1.6
  151.0326 C7H7N2S+ 1 151.0324 1.15
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.0152 1900853 6
  51.023 1509676.2 5
  53.0023 3763557 12
  53.0386 13205928 45
  53.9975 869095.7 2
  54.0465 377086.3 1
  57.9873 294027.8 1
  59.9903 4272908.5 14
  62.0151 778631.8 2
  63.023 18147918 62
  64.0182 5596213.5 19
  64.0308 2683987.5 9
  65.0386 291007648 999
  66.0464 2666725.8 9
  67.0417 642290.6 2
  68.9794 66304376 227
  69.9872 451348.6 1
  70.9951 689729.8 2
  77.0386 8805367 30
  80.0495 93680088 321
  81.0336 1022199.8 3
  81.9872 1673914 5
  82.995 3913649 13
  90.0339 19224234 65
  91.0417 20681520 70
  92.0496 7164782 24
  92.9795 804417.1 2
  93.0574 2643958.8 9
  94.9951 619082.9 2
  95.0492 11537339 39
  96.0029 3427468.8 11
  96.0445 801547.9 2
  97.0108 9269412 31
  105.0448 6107482 20
  106.995 2270288.5 7
  108.0029 17206210 59
  109.0108 113270952 388
  118.0526 15411976 52
  119.0605 677603.7 2
  122.0061 512721.8 1
  123.0139 1268206.9 4
  124.0217 11881696 40
  132.9981 755775.6 2
  134.006 1339986.8 4
  150.0249 762871.9 2
  151.0326 3021699.2 10
//

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