ACCESSION: MSBNK-MSSJ-MSJ00285
RECORD_TITLE: Pentoxazone; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 80 V
DATE: 2020.03.17
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$NAME: Pentoxazone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₇ClFNO₄
CH$EXACT_MASS: 353.0830
CH$SMILES: CC(=C1C(=O)N(C(=O)O1)c2cc(c(cc2F)Cl)OC3CCCC3)C
CH$IUPAC: InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3
CH$LINK: CAS 110956-75-7
CH$LINK: CHEMSPIDER 9888955
CH$LINK: INCHIKEY JZPKLLLUDLHCEL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11714234

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 352.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9000000000-bc1177e76ef445fdc843
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  31.9901 0.01452 219
  34.969 0.0223 336
  41.0393 0.06628 999
  41.9982 0.00823 124
  65.998 0.00559 84
  74.0033 0.01926 290
  78.9985 0.01339 202
  89.998 0.01298 196
  94.0093 0.00705 106
  122.0044 0.01217 183
//