MassBank Record: MT000006

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Urea; LC-ESI-IT; MS2; m/z: 121.2; [2M+H]+

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

ACCESSION: MT000006
RECORD_TITLE: Urea; LC-ESI-IT; MS2; m/z: 121.2; [2M+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$NAME: Urea
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: CH4N2O
CH$EXACT_MASS: 60.0323599999999970577846397645771503448486328125
CH$SMILES: NC(N)=O
CH$IUPAC: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
CH$LINK: CAS 57-13-6
CH$LINK: COMPTOX DTXSID4021426
CH$LINK: HMDB HMDB00294
CH$LINK: INCHIKEY XSQUKJJJFZCRTK-UHFFFAOYSA-N
CH$LINK: KEGG C00086

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

MS$FOCUSED_ION: PRECURSOR_M/Z 121.2
MS$FOCUSED_ION: PRECURSOR_TYPE [2M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03di-9000000000-828ab6c68e3a46ccbd88
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  61.1 100.0 999
  61.9 0.3 3
  74.1 2.6 26
  75.2 0.2 2
  78.1 1.1 11
  93.2 0.3 3
  102.1 2.8 28
  103.1 0.3 3
//