ACCESSION: MSBNK-Eawag-EA281654
RECORD_TITLE: Saccharin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2816

CH$NAME: Saccharin
CH$NAME: 1,1-dioxo-1,2-benzothiazol-3-one
CH$NAME: 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NO₃S
CH$EXACT_MASS: 182.9990
CH$SMILES: c12c(C(=O)NS1(=O)=O)cccc2
CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
CH$LINK: CAS 81-07-2
CH$LINK: KEGG D01085
CH$LINK: PUBCHEM CID:5143
CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4959
CH$LINK: COMPTOX DTXSID5021251

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 2.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 181.9919
MS$FOCUSED_ION: PRECURSOR_M/Z 181.9917
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-0900000000-20951911ba1a4f08d891
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9707 NOS- 1 61.9706 1.64
  181.9918 C7H4NO3S- 1 181.9917 0.45
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  61.9707 18202.3 4
  181.9918 4281696.8 999
//