ACCESSION: MSBNK-MSSJ-MSJ00269
RECORD_TITLE: Pretilachlor; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-2900000000-177794a9456272124fd2
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  45.0333 0.716 61
  48.9839 1.4983 128
  76.9788 0.4373 37
  77.0385 2.331 199
  79.0541 1.9947 170
  91.0542 2.5906 221
  103.0541 1.9412 166
  105.0697 3.336 285
  117.0572 3.493 298
  118.065 2.2599 193
  119.0729 1.3597 116
  120.0806 1.574 134
  130.065 2.4065 205
  131.0728 2.0916 179
  132.0805 11.6992 999
  144.0806 1.2202 104
  146.0963 0.8981 77
  147.104 3.8144 326
  160.112 1.3318 114
//