MassBank Record: MSBNK-Keio_Univ-KO000601
ACCESSION: MSBNK-Keio_Univ-KO000601
RECORD_TITLE: 3,5-Dinitrosalicylic acid; LC-ESI-QQ; MS2; CE:30 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 D050
CH$NAME: 3,5-Dinitrosalicylate
CH$NAME: 3,5-Dinitrosalicylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H4N2O7
CH$EXACT_MASS: 228.00185
CH$SMILES: OC(=O)c(c1)c(O)c([N+1]([O-1])=O)cc([N+1]([O-1])=O)1
CH$IUPAC: InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
CH$LINK: CAS
609-99-4
CH$LINK: KEGG
C11319
CH$LINK: NIKKAJI
J208.324H
CH$LINK: PUBCHEM
SID:13494
CH$LINK: INCHIKEY
LWFUFLREGJMOIZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9060576
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0fl9-0900000000-bf55f379dffcc6a509a7
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
39.100 89109.0 2
40.000 19802.0 1
41.900 158416.0 3
45.900 633664.0 12
51.200 1113862.5 21
52.100 74257.5 1
52.400 14851.5 1
59.000 108911.0 2
63.800 272277.5 5
65.100 39604.0 1
66.000 89109.0 2
68.400 24752.5 1
69.100 123762.5 2
72.800 108911.0 2
79.100 4826737.5 93
80.900 113861.5 2
81.300 89109.0 2
83.000 84158.5 2
84.300 64356.5 1
91.900 89109.0 2
93.400 44554.5 1
93.900 39604.0 1
95.000 9376247.0 180
95.900 64356.5 1
103.900 34653.5 1
105.900 49505.0 1
107.000 420792.5 8
108.200 688119.5 13
109.200 13257439.0 255
119.700 272277.5 5
121.800 64356.5 1
122.900 51955497.5 999
125.100 267327.0 5
134.300 24752.5 1
135.600 202970.5 4
137.000 34331717.5 660
140.100 89109.0 2
148.100 29703.0 1
151.400 44554.5 1
152.900 36707957.5 706
181.100 39604.0 1
183.100 48985197.5 942
209.300 34653.5 1
227.000 722773.0 14
227.500 207921.0 4
//
system version 2.2.8-SNAPSHOT