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MassBank Record: MT000052

Saccharin; LC-ESI-IT; MS2; m/z: 182.1; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000052
RECORD_TITLE: Saccharin; LC-ESI-IT; MS2; m/z: 182.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Saccharin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H5NO3S
CH$EXACT_MASS: 182.99901
CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
CH$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$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021251

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 182.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-001i-0900000000-c9c9334260025c49503c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.1 0.9 9
  93.3 0.5 5
  106.1 3.6 36
  109.1 0.3 3
  118.1 0.4 4
  136.2 0.2 2
  137.1 2.3 23
  137.9 0.8 8
  139.1 2.0 20
  150.2 0.1 1
  153.2 0.1 1
  182.0 100.0 999
  183.1 17.5 175
//

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