MassBank Record: MSJ00214

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Dimethametryn; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00214
RECORD_TITLE: Dimethametryn; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 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: 255.1517
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-000i-2910000000-5a9fa57a457fb5eb9380
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  43.0542 6.314 41
  71.0604 6.632 44
  91.0324 15.022 99
  96.0556 12.851 84
  116.0278 6.742 44
  138.0775 7.949 52
  158.0496 9.326 61
  186.0797 152.03 999
  256.159 23.571 155
//