ACCESSION: MSBNK-MSSJ-MSJ02867
RECORD_TITLE: Pyriftalid; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
DATE: 2023.10.22
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$NAME: Pyriftalid
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₄N₂O₄S
CH$EXACT_MASS: 318.067428
CH$SMILES: CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1
CH$IUPAC: InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3
CH$LINK: CAS 135186-78-6
CH$LINK: CHEMSPIDER 8124505
CH$LINK: INCHIKEY RRKHIAYNPVQKEF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9948894

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$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution

MS$FOCUSED_ION: PRECURSOR_M/Z 319.074705
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0129000000-3619db60e6babc635d02
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  139.0503 77 [C6H8N2O2-H]+ 139.050205 0(0.68) N=1C=NC(OC)=CC1OC True
  220.0427 141 [C11H11NO2S-H]+ 220.042682 0(0.08) O=C1OC(C=2C=CC=C(SC=NC)C12)C True
  287.0486 151 [C14H12N2O3S-H]+ 287.048481 0(0.42) O=C1OC(C=2C=CC=C(SC3=NC=CC(=N3)OC)C12)C True
  301.0643 265 [C15H16N2O3S-3H]+ 301.064142 0(0.53) O=CC=1C(SC=2N=C(OC)C=C(N2)OC)=CC=CC1CC True
  319.0774 999 [C15H14N2O4S+H]+ 319.07469 0.003(8.49) O=C1OC(C=2C=CC=C(SC=3N=C(OC)C=C(N3)OC)C12)C True
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  139.0503 41.4 77
  157.0609 45.6 85
  220.0427 75.5 141
  287.0486 80.8 151
  301.0643 142.1 265
  319.0774 535.6 999
//