ACCESSION: MSBNK-MSSJ-MSJ02789
RECORD_TITLE: Pirimicarb; 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$NAME: Pirimicarb
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 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$SPLASH: splash10-0089-4900000000-3126155ea6dc786436f0
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  44.0495 13 [C2H7N-H]+ 44.049476 0(0.54) N(C)C True
  56.013 10 [C2H5NO-3H]+ 56.01309 0(1.6) O=CNC True
  72.0443 620 [C3H7NO-H]+ 72.044391 0(1.27) O=CN(C)C True
  83.0241 39 [C3H8N2O-5H]+ 83.023986 0(1.37) OC=NCNC True
  85.0761 211 [C4H10N2-H]+ 85.076023 0(0.91) N(=CNC)CC True
  109.0761 147 [C6H8N2+H]+ 109.076025 0(0.69) N=1C=NC(=C(C1)C)C True
  137.071 211 [C7H14N2O-5H]+ 137.070937 0(0.46) OC(=NCNC)C(=CC)C True
  150.1028 137 [C8H13N3-H]+ 150.102573 0(1.51) N=1C=C(C(=NC1N(C)C)C)C True
  152.0821 43 [C7H11N3O-H]+ 152.081836 0(1.73) OC=1N=C(N=C(C1C)C)NC True
  167.1056 83 [C8H13N3O]+ 167.105317 0(1.69) OC=1N=C(N=C(C1C)C)N(C)C False
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  44.0495 3.6 13
  56.013 2.8 10
  72.0443 164.3 620
  83.0241 10.2 39
  85.0761 56.0 211
  109.0761 38.9 147
  137.071 55.8 211
  138.079 21.9 83
  150.1028 36.3 137
  152.0821 11.3 43
  167.1056 22.1 83
  182.1288 264.6 999
  195.1606 14.2 54
//