ACCESSION: MSBNK-MSSJ-MSJ00270
RECORD_TITLE: Pretilachlor; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 80 V
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 312.1724
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00o0-5900000000-d39eb2349b870b79cf67
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  27.0227 0.227 33
  41.0384 0.282 41
  45.0333 0.582 84
  48.9839 1.619 235
  50.015 0.24 35
  51.0228 0.859 125
  65.0386 0.752 109
  77.0385 5.396 782
  79.0542 2.016 292
  89.0386 0.333 48
  90.0464 0.5 72
  91.0542 3.014 437
  103.0542 2.017 292
  105.0698 1.572 228
  115.0542 0.91 132
  117.0572 6.894 999
  118.0651 1.334 193
  119.0729 0.661 96
  130.065 4.369 633
  131.0729 1.467 213
  132.0807 4.392 636
  144.0806 0.981 142
//