ACCESSION: MSBNK-JEOL_Ltd-JEL00033
RECORD_TITLE: Simetryn; MALDI-TOFTOF; MS2; CE: 20keV; [M+H]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Simetryn
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₈H₁₅N₅S
CH$EXACT_MASS: 213.10482
CH$SMILES: CCNc(n1)nc(SC)nc(NCC)1
CH$IUPAC: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
CH$LINK: INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8037596
CH$LINK: PUBCHEM CID:13905

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 214.11209

PK$SPLASH: splash10-002u-9500000000-4d5af7c4187e116954c1
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  14.10826 36475 13
  15.09583 222688 81
  26.10593 73559 27
  27.11639 449105 163
  27.77677 36156 13
  28.11312 374331 136
  29.13347 788534 286
  29.80832 47011 17
  30.12487 59097 21
  38.12244 31758 12
  39.13071 316878 115
  40.12874 84849 31
  41.14179 616729 224
  42.13915 415303 151
  43.13870 708455 257
  44.14659 172260 63
  45.08199 202944 74
  46.09920 77463 28
  47.10616 159675 58
  53.11076 111360 40
  54.13147 37750 14
  55.14271 199477 72
  56.13508 95786 35
  57.17133 494598 180
  58.15374 126469 46
  59.12688 177267 64
  67.13793 60353 22
  68.13357 792919 288
  69.15435 126760 46
  70.14899 84057 31
  71.17394 238975 87
  72.14914 30018 11
  73.25028 69003 25
  74.11656 271765 99
  83.17146 123791 45
  85.10854 174341 63
  91.13495 34416 12
  93.12413 60088 22
  95.15051 40090 15
  96.16142 183119 66
  97.18768 36897 13
  99.11687 79397 29
  105.66012 30252 11
  110.13925 82023 30
  111.16113 52938 19
  113.15047 55551 20
  113.67169 175718 64
  116.12024 66879 24
  123.15651 56371 20
  127.08559 60564 22
  136.15661 36760 13
  138.14722 298408 108
  139.15477 141469 51
  140.13857 35555 13
  142.10486 66036 24
  143.10454 32046 12
  143.73454 31880 12
  144.13416 35561 13
  155.11388 52262 19
  156.11776 46508 17
  157.10419 77936 28
  158.10339 42136 15
  166.17478 32350 12
  170.10137 271991 99
  171.10492 79761 29
  180.17858 45502 17
  184.11898 161572 59
  185.12064 285129 104
  186.11901 2751962 999
  195.16890 202761 74
  198.09722 94862 34
  200.03948 47050 17
  210.11173 60566 22
  212.08434 73157 27
  224.08631 45595 17
  226.07326 619225 225
  227.09087 87787 32
//