ACCESSION: MSBNK-Eawag-EQ337405
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0udi-1900000000-14cf1d6633b36deb97d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9901 CH2NS+ 1 59.9902 -2.28
  65.0386 C5H5+ 1 65.0386 0.21
  68.9791 C3HS+ 1 68.9793 -4.02
  80.0495 C5H6N+ 1 80.0495 0.05
  90.0339 C6H4N+ 1 90.0338 0.72
  91.0417 C6H5N+ 1 91.0417 0.21
  92.0495 C6H6N+ 1 92.0495 0.7
  93.0574 C6H7N+ 1 93.0573 1.07
  97.0107 C5H5S+ 1 97.0106 0.33
  108.0028 C6H4S+ 1 108.0028 -0.39
  109.0107 C6H5S+ 1 109.0106 0.76
  118.0526 C7H6N2+ 1 118.0525 0.51
  119.0605 C7H7N2+ 1 119.0604 0.97
  124.0217 C6H6NS+ 1 124.0215 0.91
  134.006 C7H4NS+ 1 134.0059 0.77
  150.0246 C7H6N2S+ 1 150.0246 0.06
  151.0325 C7H7N2S+ 1 151.0324 0.56
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.9901 603458.2 1
  65.0386 19696398 32
  68.9791 1155764.4 1
  80.0495 22158144 36
  90.0339 827472.2 1
  91.0417 688380.7 1
  92.0495 92867472 154
  93.0574 5176464 8
  97.0107 2603333 4
  108.0028 940599.1 1
  109.0107 252670352 420
  118.0526 24421934 40
  119.0605 791939.4 1
  124.0217 217593600 362
  134.006 1460573.4 2
  150.0246 1889340.1 3
  151.0325 600461568 999
//