MassBank Record: MSBNK-MSSJ-MSJ00215
ACCESSION: MSBNK-MSSJ-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
//
system version 2.2.6-SNAPSHOT