ACCESSION: MSBNK-MSSJ-MSJ00264
RECORD_TITLE: Pretilachlor; ESI-QTOF; MS; POSITIVE
DATE: 2020.03.18
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Pretilachlor
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₆ClNO₂
CH$EXACT_MASS: 311.1652
CH$SMILES: CCCOCCN(c1c(cccc1CC)CC)C(=O)CCl
CH$IUPAC: InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
CH$LINK: CAS 51218-49-6
CH$LINK: CHEMSPIDER 82747
CH$LINK: INCHIKEY YLPGTOIOYRQOHV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:91644

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-03e9-0319000000-579258aeeab1fd73e0eb
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  105.0692 71.41 87
  111.1162 24.621 30
  121.1001 140.591 171
  133.0642 29.513 36
  151.0746 112.045 136
  161.0589 132.582 161
  179.0693 285.029 347
  180.0731 30.827 38
  199.1686 56.039 68
  205.1944 62.369 76
  223.063 75.577 92
  252.114 262.619 320
  254.1115 83.787 102
  312.1708 814.206 991
  313.1749 142.163 173
  314.1688 259.319 316
  334.1526 820.808 999
  335.1568 139.075 169
  336.1507 255.783 311
  645.3179 89.698 109
//