MassBank Record: MSJ00215

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Dimethametryn; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V

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

ACCESSION: MSJ00215
RECORD_TITLE: Dimethametryn; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 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$SMILES: CSc1nc(NCC)nc(NC(C)C(C)C)n1
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00ku-9600000000-e5892d5e014a4f686240
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.0386 2.254 65
  43.0291 6.569 190
  43.0542 8.773 254
  68.0243 14.873 431
  71.0604 13.998 406
  71.0855 1.624 47
  74.006 4.688 136
  85.051 3.451 100
  91.0324 19.534 566
  96.0556 18.27 530
  110.0463 2.275 66
  113.0824 2.248 65
  116.0278 10.961 318
  138.0776 7.662 222
  144.0591 6.052 175
  158.0497 7.51 218
  186.0807 34.458 999
//