ACCESSION: MSBNK-MSSJ-MSJ02790
RECORD_TITLE: Pirimicarb; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00dr-9700000000-16350baaf4031834c9b5
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  44.0493 45 [C2H7N-H]+ 44.049476 0(4) N(C)C True
  56.0129 35 [C2H5NO-3H]+ 56.01309 0(3.38) O=CNC True
  72.0441 999 [C3H7NO-H]+ 72.044391 0(4.04) O=CN(C)C True
  83.024 108 [C3H8N2O-5H]+ 83.023986 0(0.17) OC=NCNC True
  85.0759 329 [C4H10N2-H]+ 85.076023 0(1.44) N(=CNC)CC True
  109.0759 360 [C6H8N2+H]+ 109.076025 0(1.15) N=1C=NC(=C(C1)C)C True
  137.0708 147 [C7H14N2O-5H]+ 137.070937 0(1) OC(=NCNC)C(=CC)C True
  150.1026 94 [C8H13N3-H]+ 150.102573 0(0.18) N=1C=C(C(=NC1N(C)C)C)C True
  152.0819 130 [C7H11N3O-H]+ 152.081836 0(0.42) OC=1N=C(N=C(C1C)C)NC True
  167.1052 57 [C8H13N3O]+ 167.105317 0(0.7) OC=1N=C(N=C(C1C)C)N(C)C False
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  44.0493 7.4 45
  56.0129 5.8 35
  72.0441 165.5 999
  83.024 17.9 108
  85.0759 54.5 329
  109.0759 59.6 360
  124.0631 7.8 47
  137.0708 24.3 147
  138.0787 28.2 170
  150.1026 15.6 94
  152.0819 21.5 130
  167.1052 9.4 57
  182.1288 38.6 233
//