MassBank Record: PB003681



 Nicotianamine; LC-ESI-QQ; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB003681
RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:20 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2921
COMMENT: CONFIDENCE: confident structure

CH$NAME: Nicotianamine CH$NAME: (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C12H21N3O6 CH$EXACT_MASS: 303.14303 CH$SMILES: C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N CH$IUPAC: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 CH$LINK: INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N CH$LINK: PUBCHEM CID:9882882
AC$INSTRUMENT: TSQ 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0190000000-f66230597f032f610000 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 57.000 86.373 7 70.000 80.898 7 71.000 129.029 11 99.000 92.829 8 100.000 76.404 6 101.000 52.380 4 117.000 249.232 23 122.000 15.934 0 128.000 75.505 6 129.000 66.271 5 140.000 265.493 25 151.000 23.371 1 157.000 51.481 4 165.000 14.218 0 182.000 1047.428 103 183.000 101.409 9 184.000 124.371 11 186.000 430.640 42 197.000 20.674 1 200.000 443.469 43 201.000 334.461 32 202.000 21.736 1 212.000 1047.428 103 213.000 106.720 9 214.000 29.499 1 218.000 12.339 0 223.000 29.663 1 230.000 18.386 0 231.000 24.760 1 240.000 885.059 87 241.000 112.767 10 256.000 79.019 6 258.000 303.409 29 259.000 38.978 2 267.000 20.429 1 274.000 92.093 8 283.000 55.485 4 284.000 10000.000 999 285.000 241.714 23 302.000 1328.855 131 303.000 54.913 4 //