ACCESSION: MSBNK-MSSJ-MSJ00268
RECORD_TITLE: Pretilachlor; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0fba-0920000000-6df0dfd3203918cb5ebf
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  45.0334 0.905 37
  48.9839 0.689 28
  76.9789 1.117 45
  91.0542 0.774 31
  105.0698 3.835 155
  118.065 4.581 186
  120.0806 1.967 80
  132.0806 2.965 120
  145.0885 1.299 53
  146.0963 3.104 126
  147.104 11.595 470
  148.1119 4.394 178
  160.1119 3.975 161
  176.143 24.665 999
  252.1148 17.772 720
//