ACCESSION: MSBNK-MSSJ-MSJ02792
RECORD_TITLE: Pirimicarb; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-00di-9100000000-b66a89060623cf11ccd4
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  42.0336 66 [C2H7N-3H]+ 42.033826 0(5.38) NCC True
  44.0493 109 [C2H7N-H]+ 44.049476 0(4) N(C)C True
  56.0129 148 [C2H5NO-3H]+ 56.01309 0(3.38) O=CNC True
  69.0568 50 [C4H9N-2H]+ 69.057303 0(7.28) NC(=CC)C False
  72.0441 999 [C3H7NO-H]+ 72.044391 0(4.04) O=CN(C)C True
  83.0239 73 [C3H8N2O-5H]+ 83.023986 0(1.03) OC=NCNC True
  85.0759 155 [C4H8N2+H]+ 85.076025 0(1.47) N=CN=CCC True
  109.076 136 [C6H8N2+H]+ 109.076025 0(0.23) N=1C=NC(=C(C1)C)C True
  123.0553 50 [C6H8N2O-H]+ 123.055286 0(0.11) OC1=NC=NC(=C1C)C True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.0336 10.0 66
  44.0493 16.6 109
  56.0129 22.4 148
  69.0568 7.6 50
  72.0441 151.2 999
  83.0239 11.1 73
  85.0759 23.4 155
  109.076 20.6 136
  123.0553 7.5 50
//