MassBank Record: MSBNK-MSSJ-MSJ00276
ACCESSION: MSBNK-MSSJ-MSJ00276
RECORD_TITLE: Pentoxazone; 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$NAME: Pentoxazone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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: splash10-052r-2910000000-8ba5a372872b4e3ef605
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
41.0384 0.0502 47
43.0177 0.13372 125
53.0385 0.04878 46
55.0541 0.1523 142
69.0698 0.16894 158
70.0413 0.06602 62
71.0486 0.0739 69
99.0441 0.06729 63
130.0651 0.04795 45
132.985 0.06507 61
139.9897 0.09618 90
144.985 0.05381 50
150.0712 0.04395 41
153.0221 0.05107 48
159.996 0.36458 341
164.0505 0.18481 173
165.0583 0.13859 129
171.996 0.05124 48
178.0663 0.24453 228
179.0741 0.27856 260
186.0117 1.06961 999
187.991 0.23836 223
192.0455 0.18112 169
194.0367 0.0753 70
200.0274 0.10741 100
207.0692 0.15379 144
286.028 0.12339 115
//