ACCESSION: MSBNK-MSSJ-MSJ02543
RECORD_TITLE: Propoxycarbazone; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-052b-0921000000-3a55328f28005556ccf8
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  135.0438 62 [C8H8O2-H]+ 135.044056 0(1.89) O=C(OC)C=1C=CC=CC1 True
  158.0922 530 [C6H11N3O2+H]+ 158.092405 0(1.3) O=C1NN=C(OCCC)N1C True
  184.0712 155 [C7H11N3O3-H]+ 184.071674 0(2.58) O=CN1N=C(OCCC)N(C1=O)C True
  199.0056 999 [C8H8O4S-H]+ 199.005954 0(1.78) O=C(OC)C=1C=CC=CC1S(=O)=O True
  209.9852 395 [C8H7NO4S-3H]+ 209.985559 0(1.71) O=CNS(=O)(=O)C=1C=CC=CC1C=O True
  282.0178 71 [C10H11N3O5S-3H]+ 282.017907 0(0.38) O=CC=1C=CC=CC1S(=O)(=O)NC(=O)NC(=O)NC True
  325.0229 117 [C11H10N4O6S-H]+ 325.023731 0.001(2.56) O=CC=1C=CC=CC1S(=O)(=O)NC(=O)N2N=C(O)N(C2=O)C True
  367.07 166 [C14H16N4O6S-H]+ 367.070667 0.001(1.82) O=CC=1C=CC=CC1S(=O)(=O)NC(=O)N2N=C(OCCC)N(C2=O)C True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  135.0438 2.0 62
  158.0922 17.5 530
  184.0712 5.1 155
  199.0056 32.9 999
  209.9852 13.0 395
  282.0178 2.3 71
  325.0229 3.9 117
  367.07 5.5 166
//