ACCESSION: MSBNK-JEOL_Ltd-JEL00028
RECORD_TITLE: Atrazine; 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$NAME: Atrazine
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₈H₁₄ClN₅
CH$EXACT_MASS: 215.09377
CH$SMILES: CCNc(n1)nc(NC(C)C)nc(Cl)1
CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020112
CH$LINK: PUBCHEM CID:2256

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 216.10105

PK$SPLASH: splash10-002f-9300000000-ddb2cb8acc1e01f0c80d
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  14.09408 18079 37
  15.10662 85842 176
  26.11272 67507 138
  27.12121 345536 707
  28.12531 255743 523
  29.14052 181560 371
  30.13949 21763 45
  38.12273 17767 36
  39.13382 104415 214
  40.10583 41222 84
  41.14714 227280 465
  42.13896 185636 380
  43.14402 488376 999
  44.15408 62615 128
  53.13158 75609 155
  54.14147 10222 21
  55.14968 48469 99
  58.16743 39103 80
  62.08893 111313 228
  67.11463 28545 58
  68.13913 340043 696
  69.16174 91268 187
  70.16342 15960 33
  71.17732 84692 173
  79.12131 23823 49
  83.16462 13509 28
  87.07825 47070 96
  93.11571 23175 47
  94.15731 38038 78
  95.14783 33257 68
  96.16246 51516 105
  100.64335 40649 83
  104.09582 93849 192
  105.15151 12214 25
  110.1364 26517 54
  123.15056 21362 44
  129.09608 27967 57
  130.0898 27965 57
  132.12037 27957 57
  138.14922 81182 166
  145.08342 28728 59
  146.0954 16382 34
  152.13327 23172 47
  158.07799 47113 96
  172.07118 108744 222
  173.07435 90523 185
  174.06964 320356 655
  180.11466 33951 69
  181.16603 57246 117
  184.0377 15575 32
  186.08312 25932 53
  187.08503 27196 56
  198.0495 11380 23
  200.05254 219587 449
//