MassBank Record: MSBNK-Keio_Univ-KO002621
ACCESSION: MSBNK-Keio_Univ-KO002621
RECORD_TITLE: Carbendazim; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C170
CH$NAME: Carbendazim
CH$NAME: Mecarzole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H9N3O2
CH$EXACT_MASS: 191.06948
CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1
CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
CH$LINK: CAS
10605-21-7
CH$LINK: KEGG
C10897
CH$LINK: NIKKAJI
J3.120H
CH$LINK: PUBCHEM
SID:13080
CH$LINK: INCHIKEY
TWFZGCMQGLPBSX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4024729
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-06rx-5900000000-05ffdb42cffce5ceb2a5
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.000 49505.0 16
64.900 1326734.0 429
69.400 14851.5 5
77.300 49505.0 16
78.000 94059.5 30
79.000 158416.0 51
80.000 153465.5 50
80.400 54455.5 18
90.100 1787130.5 578
91.000 99010.0 32
91.900 1826734.5 591
103.300 39604.0 13
105.200 3089112.0 999
106.200 222772.5 72
107.100 49505.0 16
107.900 59406.0 19
116.900 712872.0 231
118.100 84158.5 27
130.900 29703.0 10
132.100 2470299.5 799
132.900 163366.5 53
135.300 24752.5 8
141.000 24752.5 8
142.100 44554.5 14
159.700 267327.0 86
160.300 1430694.5 463
//
system version 2.2.6-SNAPSHOT