MassBank Record: MSBNK-Keio_Univ-KO000374
ACCESSION: MSBNK-Keio_Univ-KO000374
RECORD_TITLE: Bentazon; LC-ESI-QQ; MS2; CE:40 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 B072
CH$NAME: Bentazon
CH$NAME: Bentazone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12N2O3S
CH$EXACT_MASS: 240.05686
CH$SMILES: CC(C)N(C(=O)1)S(=O)(=O)Nc(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
CH$LINK: CAS
25057-89-0
CH$LINK: KEGG
C10965
CH$LINK: NIKKAJI
J1.875I
CH$LINK: PUBCHEM
SID:13148
CH$LINK: INCHIKEY
ZOMSMJKLGFBRBS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0023901
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 239
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0900000000-1b8917b0f8fc0c863446
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
41.000 34653.5 1
42.300 1896041.5 7
59.000 99010.0 1
66.900 34653.5 1
69.300 178218.0 1
75.000 89109.0 1
76.200 13757439.5 54
77.100 4351489.5 17
77.900 801981.0 3
79.300 975248.5 4
80.100 6272283.5 25
81.000 490099.5 2
83.200 277228.0 1
90.200 524753.0 2
90.900 168317.0 1
92.300 252475.5 1
93.100 49505.0 1
94.900 29703.0 1
96.800 193069.5 1
104.100 1054456.5 4
105.000 22430715.5 89
105.900 277228.0 1
107.300 74257.5 1
114.300 420792.5 2
115.300 1000001.0 4
116.200 11985160.5 47
117.100 27019829.0 107
118.200 123762.5 1
119.100 128713.0 1
120.300 118812.0 1
121.300 54455.5 1
129.100 64356.5 1
129.900 1128714.0 4
130.400 559406.5 2
132.100 252698272.5 999
133.000 98742673.0 390
133.700 356436.0 1
135.300 193069.5 1
145.200 2648517.5 10
147.200 2292081.5 9
148.000 153465.5 1
148.800 79208.0 1
154.200 856436.5 3
157.100 94059.5 1
159.100 599010.5 2
160.300 193069.5 1
168.100 1495051.0 6
169.000 188119.0 1
172.800 39604.0 1
175.200 16564373.0 65
195.000 2153467.5 9
196.300 13108924.0 52
197.300 30267357.0 120
206.200 247525.0 1
207.100 49505.0 1
237.700 29703.0 1
239.200 5396045.0 21
//
system version 2.2.8-SNAPSHOT