ACCESSION: MSBNK-Eawag-EQ01142409
RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11424

CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one
CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl-
CH$NAME: 2-butyl-1,2-benzothiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃NOS
CH$EXACT_MASS: 207.0718
CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3
CH$LINK: CAS 4299-07-4
CH$LINK: PUBCHEM CID:9837171
CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8012892

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233
AC$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 7.954 min

MS$FOCUSED_ION: BASE_PEAK 208.0789
MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791
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 3.11.0.1

PK$SPLASH: splash10-0j4l-9000000000-e0ae861efec6152bf46b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.45
  53.0386 C4H5+ 1 53.0386 -0.37
  63.0229 C5H3+ 1 63.0229 -0.43
  64.0182 C4H2N+ 1 64.0182 0.35
  65.0386 C5H5+ 1 65.0386 0.14
  68.9793 C3HS+ 1 68.9793 -0.05
  77.0386 C6H5+ 1 77.0386 0.4
  80.0494 C5H6N+ 1 80.0495 -1.21
  90.0338 C6H4N+ 1 90.0338 -0.78
  95.0493 C6H7O+ 1 95.0491 1.57
  106.9952 C6H3S+ 1 106.995 2.24
  108.0027 C6H4S+ 1 108.0028 -0.76
  109.0109 C6H5S+ 1 109.0106 2.53
  134.0057 C7H4NS+ 1 134.0059 -1.55
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0231 11925859 276
  53.0386 20182660 467
  63.0229 43123028 999
  64.0182 14901972 345
  65.0386 34129256 790
  68.9793 14438149 334
  77.0386 24803020 574
  80.0494 15912374 368
  90.0338 31649636 733
  95.0493 18744248 434
  106.9952 5266949.5 122
  108.0027 3279045 75
  109.0109 6788590 157
  134.0057 3750343.2 86
//