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MassBank Record: MT000042

Arginine; LC-ESI-IT; MS2; m/z: 175.2; [M+H]+

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

ACCESSION: MT000042
RECORD_TITLE: Arginine; LC-ESI-IT; MS2; m/z: 175.2; [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$NAME: Arginine
CH$COMPOUND_CLASS: Natural Product; Amino acids
CH$FORMULA: C6H14N4O2
CH$EXACT_MASS: 174.11168
CH$SMILES: NC(=N)NCCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
CH$LINK: CAS 1119-34-2
CH$LINK: HMDB HMDB03416 HMDB00517
CH$LINK: KEGG C00062
CH$LINK: INCHIKEY ODKSFYDXXFIFQN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022618

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$FOCUSED_ION: PRECURSOR_M/Z 175.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0a4i-1900000000-d7946b5cfa5533e57639
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  60.2 43.8 438
  61.2 1.0 10
  70.2 8.7 87
  71.2 0.5 5
  72.2 2.2 22
  73.2 0.7 7
  85.2 0.2 2
  86.4 0.3 3
  94.4 0.2 2
  97.2 0.6 6
  98.2 0.4 4
  112.1 6.4 64
  113.2 1.6 16
  114.2 4.0 40
  115.2 3.1 31
  116.1 53.5 534
  117.1 2.4 24
  130.1 35.7 357
  131.2 2.1 21
  133.1 0.9 9
  134.1 0.2 2
  140.1 3.3 33
  141.1 0.7 7
  157.1 62.7 626
  158.1 100.0 999
  159.2 4.7 47
  175.2 0.9 9
  176.4 1.4 14
//

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