ACCESSION: MSBNK-MSSJ-MSJ02788
RECORD_TITLE: Pirimicarb; 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$NAME: Pirimicarb
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₁₈N₄O₂
CH$EXACT_MASS: 238.142976
CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
CH$LINK: CAS 23103-98-2
CH$LINK: CHEMSPIDER 29348
CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:31645

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 12.2 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$FOCUSED_ION: PRECURSOR_M/Z 239.150253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001r-2960000000-93322767163ac7882046
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  72.0441 333 [C3H7NO-H]+ 72.044391 0(4.04) O=CN(C)C True
  85.0758 31 [C4H10N2-H]+ 85.076023 0(2.62) N(=CNC)CC True
  137.0709 43 [C7H14N2O-5H]+ 137.070937 0(0.27) OC(=NCNC)C(=CC)C True
  239.1498 846 [C11H18N4O2+H]+ 239.150251 0(1.89) O=C(OC=1N=C(N=C(C1C)C)N(C)C)N(C)C True
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.0441 153.4 333
  85.0758 14.4 31
  137.0709 19.8 43
  182.1284 460.7 999
  195.1604 62.9 136
  239.1498 390.3 846
//