ACCESSION: MSBNK-Eawag-EQ337409
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-55b918873b1c2c033c6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.37
  51.023 C4H3+ 1 51.0229 1.24
  52.0183 C3H2N+ 1 52.0182 1.43
  53.0023 C3HO+ 1 53.0022 1.3
  53.0386 C4H5+ 1 53.0386 1.2
  53.9975 C2NO+ 1 53.9974 1.3
  54.0339 C3H4N+ 1 54.0338 1.01
  54.0464 C4H6+ 1 54.0464 0.71
  55.0179 C3H3O+ 1 55.0178 0.89
  57.9872 C2H2S+ 1 57.9872 0.99
  58.995 C2H3S+ 1 58.995 0.04
  59.9903 CH2NS+ 1 59.9902 1.06
  62.0151 C5H2+ 1 62.0151 0.62
  63.023 C5H3+ 1 63.0229 0.85
  64.0182 C4H2N+ 1 64.0182 1.01
  64.0308 C5H4+ 1 64.0308 0.76
  65.0386 C5H5+ 1 65.0386 0.67
  66.0464 C5H6+ 1 66.0464 -0.18
  67.0417 C4H5N+ 1 67.0417 1.04
  68.9794 C3HS+ 1 68.9793 0.62
  69.9872 C3H2S+ 1 69.9872 0.11
  70.9951 C3H3S+ 1 70.995 0.74
  75.023 C6H3+ 1 75.0229 0.71
  77.0386 C6H5+ 1 77.0386 0.04
  78.0337 C5H4N+ 1 78.0338 -1.1
  78.0465 C6H6+ 1 78.0464 1.77
  80.0495 C5H6N+ 1 80.0495 0.3
  80.9794 C4HS+ 1 80.9793 0.77
  81.0335 C5H5O+ 1 81.0335 0.6
  81.9872 C4H2S+ 1 81.9872 0.58
  82.995 C4H3S+ 1 82.995 -0.33
  90.0339 C6H4N+ 1 90.0338 1.27
  91.0417 C6H5N+ 1 91.0417 0.87
  92.0495 C6H6N+ 1 92.0495 0.7
  92.9795 C5HS+ 1 92.9793 1.75
  93.0575 C6H7N+ 1 93.0573 2.03
  94.9951 C5H3S+ 1 94.995 1.29
  95.0492 C6H7O+ 1 95.0491 0.83
  96.0029 C5H4S+ 1 96.0028 0.91
  96.0445 C5H6NO+ 1 96.0444 0.73
  97.0108 C5H5S+ 1 97.0106 1.06
  105.0448 C6H5N2+ 1 105.0447 1.1
  106.9949 C6H3S+ 1 106.995 -0.63
  108.0029 C6H4S+ 1 108.0028 0.62
  109.0108 C6H5S+ 1 109.0106 1.03
  118.0526 C7H6N2+ 1 118.0525 0.51
  122.0059 C6H4NS+ 1 122.0059 0.27
  123.0137 C6H5NS+ 1 123.0137 -0.18
  124.0218 C6H6NS+ 1 124.0215 1.72
  132.9981 C7H3NS+ 1 132.9981 0.44
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0152 4933069.5 25
  51.023 5648678 29
  52.0183 797415.7 4
  53.0023 7233634.5 38
  53.0386 16004498 84
  53.9975 1921681.2 10
  54.0339 525491.9 2
  54.0464 766253.4 4
  55.0179 842607.2 4
  57.9872 1486041.2 7
  58.995 679837.2 3
  59.9903 7350191 38
  62.0151 2723857.2 14
  63.023 26791926 141
  64.0182 14498485 76
  64.0308 4324440.5 22
  65.0386 189699520 999
  66.0464 1710676.4 9
  67.0417 1013459 5
  67.9893 2045711.25 10
  68.9794 90432656 476
  69.9872 1435402.9 7
  70.9951 1050946.2 5
  75.023 629063.8 3
  77.0386 8046949.5 42
  78.0337 473591 2
  78.0465 202959.8 1
  80.0495 50342800 265
  80.9794 1057071.9 5
  81.0335 770970 4
  81.9872 5347316 28
  82.995 2649029.5 13
  90.0339 11424992 60
  91.0417 10011188 52
  92.0495 1683812.5 8
  92.9795 2295948.2 12
  93.0575 806517.8 4
  94.9951 949642.4 5
  95.0492 9531218 50
  96.0029 3535751.5 18
  96.0445 547105 2
  97.0108 4035717.5 21
  105.0448 5014517.5 26
  106.9949 1139531.8 6
  108.0029 13723886 72
  109.0108 26438578 139
  118.0526 3192343 16
  122.0059 663457.4 3
  123.0137 234559.4 1
  124.0218 1756846.4 9
  132.9981 591387.1 3
//