ACCESSION: MSBNK-MSSJ-MSJ02791
RECORD_TITLE: Pirimicarb; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-00di-9300000000-27021feabbdf60a02375
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  42.0336 39 [C2H7N-3H]+ 42.033826 0(5.38) NCC True
  44.0493 86 [C2H7N-H]+ 44.049476 0(4) N(C)C True
  56.0128 91 [C2H5NO-3H]+ 56.01309 0(5.17) O=CNC True
  72.0439 999 [C3H7NO-H]+ 72.044391 0(6.82) O=CN(C)C True
  83.0239 111 [C3H8N2O-5H]+ 83.023986 0(1.03) OC=NCNC True
  85.0758 264 [C4H8N2+H]+ 85.076025 0(2.64) N=CN=CCC True
  109.0757 304 [C6H8N2+H]+ 109.076025 0(2.98) N=1C=NC(=C(C1)C)C True
  152.0817 131 [C7H11N3O-H]+ 152.081836 0(0.9) OC=1N=C(N=C(C1C)C)NC True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.0336 5.2 39
  44.0493 11.7 86
  56.0128 12.3 91
  72.0439 135.3 999
  83.0239 15.1 111
  85.0758 35.8 264
  109.0757 41.2 304
  138.0786 14.6 108
  152.0817 17.8 131
//