MassBank Record: JEL00027



 Ametryn; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00027
RECORD_TITLE: Ametryn; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Ametryn CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C9H17N5S CH$EXACT_MASS: 227.12047 CH$SMILES: CCNc(n1)nc(SC)nc(NC(C)C)1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 228.12774
PK$SPLASH: splash10-002f-9300000000-096cbb369aec844fad67 PK$NUM_PEAK: 94 PK$PEAK: m/z int. rel.int. 13.07752 26662 14 14.0979 89043 47 15.0977 416161 222 18.11615 28843 15 26.13195 176411 94 27.11691 1020289 544 28.11606 764437 408 29.13406 647114 345 30.14202 98883 53 32.0881 35148 19 38.12517 42441 23 39.11617 298852 159 40.1172 138502 74 41.14163 715733 382 42.13841 563015 300 43.13721 1872888 999 44.13835 295024 157 45.08275 341064 182 46.0984 131275 70 47.08716 279670 149 48.0853 26557 14 52.11922 23735 13 53.10876 174705 93 54.10907 52965 28 55.13331 189457 101 56.13629 49828 27 57.14553 28643 15 58.16399 196906 105 59.1065 100773 54 60.13568 38816 21 67.10752 87169 46 68.12522 1328163 708 69.14334 366043 195 70.15967 94470 50 71.16076 322041 172 72.11349 42963 23 73.0936 40169 21 74.11089 389408 208 83.15698 79740 43 84.12637 42618 23 85.10956 331030 177 93.11663 133190 71 94.14299 75452 40 95.1149 74997 40 96.15568 251236 134 97.15649 31381 17 98.14207 24961 13 99.10855 178344 95 100.12446 25990 14 106.65042 226729 121 109.12908 20848 11 110.12698 98783 53 111.15803 95445 51 112.15836 26180 14 113.1182 63976 34 116.10459 102546 55 122.12247 28269 15 123.08319 57444 31 127.09184 56963 30 128.10848 48856 26 130.12559 28399 15 136.11658 39928 21 137.13522 23925 13 138.13974 371698 198 139.12964 55609 30 140.13386 31422 17 141.08759 53290 28 142.06499 72106 38 144.10851 48811 26 152.13587 138608 74 153.10318 25618 14 155.08944 144929 77 156.07331 42687 23 157.04309 55829 30 158.06008 29676 16 164.11773 41174 22 166.16794 57303 31 168.06995 20751 11 169.06417 65654 35 170.0766 261377 139 171.0935 70102 37 178.12866 32195 17 180.21686 46306 25 181.15178 504545 269 182.11939 23759 13 184.08135 331975 177 185.08546 302491 161 186.05638 851615 454 196.0719 61245 33 198.07325 125164 67 199.03545 91256 49 210.02994 49042 26 212.04526 1107341 591 213.04465 247548 132 //