ACCESSION: MSBNK-MSSJ-MSJ02544
RECORD_TITLE: Propoxycarbazone; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
DATE: 2023.04.05
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: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Propoxycarbazone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₈N₄O₇S
CH$EXACT_MASS: 398.08962
CH$SMILES: CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
CH$IUPAC: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
CH$LINK: CAS 145026-81-9
CH$LINK: CHEMSPIDER 154427
CH$LINK: INCHIKEY JTHMVYBOQLDDIY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:177355

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 31.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 399.096897
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05mk-0910000000-aa409ac07b7e983fa099
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  114.0295 60 [C3H5N3O2-H]+ 114.029804 0(2.66) O=C1NN=C(O)N1C True
  116.0456 771 [C3H5N3O2+H]+ 116.045454 0(1.26) O=C1NN=C(O)N1C True
  135.0439 305 [C8H8O2-H]+ 135.044056 0(1.15) O=C(OC)C=1C=CC=CC1 True
  156.0773 44 [C6H11N3O2-H]+ 156.076755 0.001(3.49) O=C1NN=C(OCCC)N1C True
  158.0917 179 [C6H11N3O2+H]+ 158.092405 0.001(4.46) O=C1NN=C(OCCC)N1C True
  168.9956 76 [C7H6O3S-H]+ 168.995395 0(1.21) O=CC=1C=CC=CC1S(=O)=O True
  199.0058 999 [C8H8O4S-H]+ 199.005954 0(0.78) O=C(OC)C=1C=CC=CC1S(=O)=O True
  209.9854 458 [C8H7NO4S-3H]+ 209.985559 0(0.76) O=CNS(=O)(=O)C=1C=CC=CC1C=O True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  114.0295 0.9 60
  116.0456 11.3 771
  135.0439 4.5 305
  146.0234 0.7 49
  156.0773 0.6 44
  158.0917 2.6 179
  168.9956 1.1 76
  199.0058 14.6 999
  209.9854 6.7 458
//