ACCESSION: MSBNK-MSSJ-MSJ00266
RECORD_TITLE: Pretilachlor; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0udi-0090000000-b9725e240eabfd0a79f9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
252.1131 195.15 999
312.1719 19.201 98
//