MassBank Record: PB003702



 Nicotianamine; LC-ESI-QQ; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB003702
RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0gws-3940000000-a205bf09b0ceb146ea4c PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 66.000 86.782 7 71.000 3588.198 357 72.000 294.145 28 73.000 573.673 56 82.000 292.318 28 83.000 95.003 8 84.000 1075.180 106 85.000 653.147 64 94.000 422.947 41 99.000 7722.663 771 100.000 2613.502 260 101.000 167.169 15 111.000 2302.914 229 112.000 1749.338 173 113.000 980.177 97 117.000 2754.179 274 118.000 672.330 66 123.000 60.290 5 125.000 205.536 19 127.000 548.095 53 128.000 247.556 23 129.000 614.780 60 139.000 368.137 35 140.000 1022.198 101 143.000 149.813 13 156.000 471.362 46 157.000 563.625 55 166.000 243.902 23 181.000 113.273 10 182.000 10000.000 999 183.000 637.618 62 185.000 155.294 14 186.000 8867.270 885 187.000 2956.061 294 194.000 158.948 14 197.000 319.722 30 200.000 3157.030 314 201.000 4661.551 465 206.000 626.656 61 212.000 3995.615 398 213.000 5076.277 506 228.000 28.318 1 240.000 1516.397 150 241.000 735.361 72 264.000 287.750 27 266.000 112.360 10 302.000 405.591 39 321.000 104.138 9 //