MassBank Record: PB003703



 Nicotianamine; LC-ESI-QQ; MS2; CE:35 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB003703
RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:35 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 35 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0ff9-4910000000-d2f3de597afdc8b46db7 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 59.000 2215.483 220 68.000 229.636 21 69.000 163.200 15 70.000 1067.302 105 71.000 8534.084 852 72.000 2218.371 220 73.000 1074.523 106 84.000 986.424 97 85.000 164.645 15 86.000 102.542 9 94.000 1065.858 105 95.000 467.938 45 96.000 116.984 10 97.000 225.303 21 98.000 597.920 58 99.000 4909.012 489 100.000 4335.645 432 112.000 2638.648 262 117.000 469.382 45 118.000 545.927 53 125.000 2293.472 228 129.000 2333.911 232 140.000 1205.950 119 143.000 589.255 57 155.000 3025.708 301 156.000 359.619 34 157.000 1860.197 185 165.000 350.953 34 167.000 3279.896 326 181.000 389.948 37 182.000 10000.000 999 183.000 712.016 70 186.000 8918.256 890 187.000 609.474 59 195.000 283.073 27 200.000 4022.242 401 205.000 356.730 34 212.000 1808.204 179 213.000 1083.189 107 240.000 116.984 10 304.000 138.648 12 //