ACCESSION: MSBNK-Eawag-EQ01142407
RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a59-5900000000-6e0f9d0703fda86965f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.2
  57.0699 C4H9+ 1 57.0699 0.2
  63.0229 C5H3+ 1 63.0229 -0.13
  65.0386 C5H5+ 1 65.0386 -0.09
  77.0386 C6H5+ 1 77.0386 -0.29
  80.0495 C5H6N+ 1 80.0495 -0.16
  90.0338 C6H4N+ 1 90.0338 0.07
  95.0491 C6H7O+ 1 95.0491 -0.19
  97.0107 C5H5S+ 1 97.0106 0.59
  105.0336 C7H5O+ 1 105.0335 0.7
  106.9955 C6H3S+ 1 106.995 4.59
  109.0107 C6H5S+ 1 109.0106 0.08
  134.0057 C7H4NS+ 1 134.0059 -1.21
  152.0165 C7H6NOS+ 1 152.0165 -0.05
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 8600338 89
  57.0699 9429896 98
  63.0229 9696183 100
  65.0386 21962316 228
  77.0386 20986542 218
  80.0495 34665800 360
  90.0338 43909068 456
  95.0491 13385215 139
  97.0107 3550325 36
  105.0336 55014940 572
  106.9955 11185300 116
  109.0107 95993152 999
  134.0057 84497816 879
  152.0165 50652852 527
//