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
//