MassBank Record: MSBNK-JEOL_Ltd-JEL00033
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
//
system version 2.2.6-SNAPSHOT