ACCESSION: MSBNK-Eawag-EQ01142406
RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0zfr-1900000000-835fdf542bce4be603bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.2
  80.0495 C5H6N+ 1 80.0495 0.32
  90.0337 C6H4N+ 1 90.0338 -1.29
  105.0335 C7H5O+ 1 105.0335 -0.17
  109.0106 C6H5S+ 1 109.0106 -0.2
  124.0219 C6H6NS+ 1 124.0215 2.59
  134.0059 C7H4NS+ 1 134.0059 -0.3
  152.0164 C7H6NOS+ 1 152.0165 -0.25
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0699 52514936 160
  80.0495 19251584 58
  90.0337 6632455 20
  105.0335 53854560 165
  109.0106 140972512 431
  124.0219 4366449.5 13
  134.0059 74364272 227
  152.0164 326059744 999
//