ACCESSION: MSBNK-MSSJ-MSJ02547
RECORD_TITLE: Propoxycarbazone; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-016u-6900000000-d55784cae69396185031
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  58.0286 50 [C2H5NO-H]+ 58.02874 0(2.41) O=CNC True
  77.0385 512 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
  116.0453 999 [C3H5N3O2+H]+ 116.045454 0(1.33) O=C1NN=C(O)N1C True
  120.0202 63 [C7H6O2-2H]+ 120.020583 0(3.19) O=C(O)C=1C=CC=CC1 False
  135.0438 367 [C8H8O2-H]+ 135.044056 0(1.89) O=C(OC)C=1C=CC=CC1 True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.0286 0.5 50
  77.0385 4.7 512
  90.0335 3.1 342
  92.0257 1.6 179
  116.0453 9.2 999
  120.0202 0.6 63
  135.0438 3.4 367
//