ACCESSION: MSBNK-Eawag-EQ01142408
RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0cec-9400000000-f9fd12a9b3af8da1cc86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.87
  53.0386 C4H5+ 1 53.0386 1.28
  63.0229 C5H3+ 1 63.0229 -0.97
  64.0182 C4H2N+ 1 64.0182 1.07
  65.0386 C5H5+ 1 65.0386 0.14
  68.9795 C3HS+ 1 68.9793 1.83
  77.0386 C6H5+ 1 77.0386 -0.09
  80.0495 C5H6N+ 1 80.0495 0.32
  90.0338 C6H4N+ 1 90.0338 0.15
  95.0492 C6H7O+ 1 95.0491 0.29
  105.0338 C7H5O+ 1 105.0335 2.88
  106.9946 C6H3S+ 1 106.995 -3.97
  108.0029 C6H4S+ 1 108.0028 0.51
  109.0106 C6H5S+ 1 109.0106 -0.34
  134.0058 C7H4NS+ 1 134.0059 -0.42
  152.0172 C7H6NOS+ 1 152.0165 4.56
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0231 3323986 64
  53.0386 12865003 250
  63.0229 29442564 573
  64.0182 4763193.5 92
  65.0386 30666590 597
  68.9795 7362737.5 143
  77.0386 27700500 539
  80.0495 29505506 574
  90.0338 51282900 999
  95.0492 16953598 330
  105.0338 18675764 363
  106.9946 12923982 251
  108.0029 7043300.5 137
  109.0106 26010052 506
  134.0058 26611232 518
  152.0172 4843057.5 94
//