ACCESSION: MSBNK-MSSJ-MSJ00277
RECORD_TITLE: Pentoxazone; 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$NAME: Pentoxazone
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 354.0903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-02ac-3900000000-07493ecfaf6ac4fac26e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  29.0383 0.01726 83
  39.0228 0.03112 150
  41.0385 0.10735 518
  42.0463 0.01609 78
  43.0176 0.15057 726
  43.0539 0.01689 81
  51.9399 0.0127 61
  53.0384 0.06367 307
  55.054 0.0588 284
  69.0697 0.08606 415
  70.0412 0.01867 90
  71.0479 0.01583 76
  76.0181 0.0381 184
  77.0385 0.01483 72
  81.0134 0.01025 49
  89.0385 0.01132 55
  90.9746 0.01589 77
  103.0543 0.03684 178
  111.9948 0.01987 96
  116.0493 0.02196 106
  116.9902 0.19871 958
  124.019 0.03969 191
  130.0651 0.05058 244
  132.9851 0.20714 999
  133.0446 0.01999 96
  135.0476 0.03332 161
  136.0556 0.0554 267
  139.9897 0.15771 761
  144.9851 0.06643 320
  150.0712 0.03107 150
  153.0219 0.09097 439
  159.9961 0.07442 359
  164.0505 0.16993 820
  165.0581 0.02456 118
  178.0662 0.07886 380
  179.074 0.06163 297
  186.0117 0.13868 669
  192.0458 0.051 246
//