ACCESSION: MSBNK-MSSJ-MSJ02546
RECORD_TITLE: Propoxycarbazone; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-014r-3900000000-d182ee17d60669323aba
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  58.0288 32 [C2H5NO-H]+ 58.02874 0(1.04) O=CNC True
  77.0385 330 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
  79.0541 64 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
  116.0455 999 [C3H5N3O2+H]+ 116.045454 0(0.4) O=C1NN=C(O)N1C True
  120.0209 86 [C7H6O2-2H]+ 120.020583 0(2.64) O=C(O)C=1C=CC=CC1 False
  135.0439 565 [C8H8O2-H]+ 135.044056 0(1.15) O=C(OC)C=1C=CC=CC1 True
  168.9963 68 [C7H6O3S-H]+ 168.995395 0.001(5.35) O=CC=1C=CC=CC1S(=O)=O True
  199.0063 105 [C8H8O4S-H]+ 199.005954 0(1.74) O=C(OC)C=1C=CC=CC1S(=O)=O True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0288 0.4 32
  77.0385 4.2 330
  79.0541 0.8 64
  90.0337 2.3 181
  92.0257 0.8 65
  116.0455 12.6 999
  120.0209 1.1 86
  135.0439 7.1 565
  146.0233 1.5 122
  168.9963 0.9 68
  199.0063 1.3 105
//