ACCESSION: MSBNK-MSSJ-MSJ02868
RECORD_TITLE: Pyriftalid; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-01bi-0589000000-a2ff990963ca3a08086c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  139.0499 374 [C6H8N2O2-H]+ 139.050205 0(2.19) N=1C=NC(OC)=CC1OC True
  163.021 141 [C9H10OS-3H]+ 163.021219 0(1.34) O=CC=1C(S)=CC=CC1CC True
  174.0371 53 [C10H13NS-5H]+ 174.0372 0(0.57) N(=CSC1=CC=CC(=C1)CC)C True
  179.0161 207 [C9H8O2S-H]+ 179.016132 0(0.18) O=C1OC(C=2C=CC=C(S)C12)C True
  202.0321 134 [C11H15NOS-7H]+ 202.032109 0(0.04) N(=CSC1=CC=CC(=C1)CC)COC True
  220.0425 435 [C11H11NO2S-H]+ 220.042682 0(0.83) O=C1OC(C=2C=CC=C(SC=NC)C12)C True
  269.0378 287 [C14H14N2O2S-5H]+ 269.037932 0(0.49) O=CC=1C(SC2=NC=CC(=N2)OC)=CC=CC1CC True
  273.0689 290 [C14H16N2O2S-3H]+ 273.069238 0(1.24) N=1C(=NC(OC)=CC1OC)SC2=CC=CC(=C2)CC True
  275.0843 108 [C14H16N2O2S-H]+ 275.084888 0.001(2.14) N=1C(=NC(OC)=CC1OC)SC2=CC=CC(=C2)CC True
  287.0482 316 [C14H12N2O3S-H]+ 287.048481 0(0.98) O=C1OC(C=2C=CC=C(SC3=NC=CC(=N3)OC)C12)C True
  301.0636 633 [C15H16N2O3S-3H]+ 301.064142 0.001(1.8) O=CC=1C(SC=2N=C(OC)C=C(N2)OC)=CC=CC1CC True
  319.0738 999 [C15H14N2O4S+H]+ 319.07469 0.001(2.79) O=C1OC(C=2C=CC=C(SC=3N=C(OC)C=C(N3)OC)C12)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  139.0499 189.6 374
  157.0605 155.1 306
  163.021 71.7 141
  174.0371 26.8 53
  179.0161 105.1 207
  202.0321 67.7 134
  220.0425 220.5 435
  269.0378 145.3 287
  273.0689 147.0 290
  275.0843 54.9 108
  287.0482 160.4 316
  301.0636 321.2 633
  319.0738 506.6 999
//