ACCESSION: MSBNK-MSSJ-MSJ00216
RECORD_TITLE: Dimethametryn; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2020.03.18
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: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Dimethametryn
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₂₁N₅S
CH$EXACT_MASS: 255.1518
CH$SMILES: CCNc1nc(nc(n1)SC)NC(C)C(C)C
CH$IUPAC: InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
CH$LINK: CAS 22936-75-0
CH$LINK: CHEMSPIDER 29282
CH$LINK: INCHIKEY IKYICRRUVNIHPP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:31573

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 256.1590
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-9000000000-5b283415894f9e55e5f6
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.0386 2.891 100
  43.029 14.298 492
  43.0542 4.807 166
  68.0242 29.014 999
  71.0605 4.459 154
  74.006 7.848 270
  91.0327 2.076 71
  96.0558 2.511 86
//