MassBank Record: MSBNK-JEOL_Ltd-JEL00032
ACCESSION: MSBNK-JEOL_Ltd-JEL00032
RECORD_TITLE: Simazine; MALDI-TOFTOF; MS2; CE: 20kV; [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$NAME: Simazine
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C7H12ClN5
CH$EXACT_MASS: 201.07812
CH$SMILES: CCNc(n1)nc(Cl)nc(NCC)1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: INCHIKEY
ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021268
CH$LINK: PUBCHEM
CID:5216
AC$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 202.0854
PK$SPLASH: splash10-004i-9200000000-640b0a65eb2a12415cc5
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
12.10658 12898 16
13.08045 23085 29
14.09589 85250 106
15.10137 185076 230
18.11414 24426 30
25.11670 14311 18
26.11391 207296 257
27.12737 805623 999
28.12367 688718 854
29.14479 784897 973
30.14030 88821 110
35.06914 29897 37
38.11728 34566 43
39.14619 40462 50
40.11925 80259 100
41.13126 174958 217
42.13298 245217 304
43.13575 680248 844
44.14485 164891 204
47.10170 13566 17
52.12568 23270 29
53.12462 201737 250
54.14985 40261 50
55.14907 196880 244
56.17151 17550 22
61.09722 17833 22
62.09490 246404 306
66.10122 11943 15
67.13992 57299 71
68.14196 690252 856
69.15954 133912 166
70.16131 42889 53
71.17231 253832 315
78.13777 17462 22
79.11549 15565 19
79.66551 10335 13
80.13907 20459 25
81.15839 27262 34
82.13812 9918 12
87.08784 115180 143
88.10842 14652 18
91.10689 21088 26
93.12765 56418 70
93.63048 71754 89
94.12990 43375 54
95.12943 41034 51
96.16325 144653 179
97.17485 9100 11
104.10076 106170 132
105.09774 14224 18
109.16527 16484 20
110.16484 19839 25
117.04471 9583 12
122.17416 8677 11
123.14529 73822 92
124.17240 94689 117
129.06450 36521 45
130.09989 32695 41
132.12107 128778 160
138.15228 189090 234
143.09199 19458 24
144.11032 9874 12
145.07706 40624 50
152.16170 19145 24
158.07411 144225 179
159.07871 20850 26
166.14936 96707 120
167.14607 156431 194
170.04194 20755 26
172.06386 96951 120
173.07193 185398 230
174.08995 67727 84
184.06580 11743 15
184.59030 9181 11
186.04720 232399 288
187.04971 39537 49
//