MassBank Record: MSBNK-Keio_Univ-KO002263
ACCESSION: MSBNK-Keio_Univ-KO002263
RECORD_TITLE: N1-Acetylspermine; LC-ESI-QQ; MS2; CE:10 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 A111
CH$NAME: N1-Acetylspermine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H28N4O
CH$EXACT_MASS: 244.22631
CH$SMILES: NCCCNCCCCNCCCNC(C)=O
CH$IUPAC: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
CH$LINK: CAS
77928-70-2
CH$LINK: CHEBI
17312
CH$LINK: KEGG
C02567
CH$LINK: PUBCHEM
SID:5564
CH$LINK: INCHIKEY
GUNURVWAJRRUAV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40180274
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 245
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0090000000-c97bc5d03865a29035da
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
69.100 267327.0 1
81.200 39604.0 1
83.800 29703.0 1
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99.000 29703.0 1
100.200 217822.0 1
111.100 24752.5 1
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127.200 668317.5 2
129.400 6024758.5 17
130.400 133663.5 1
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138.700 24752.5 1
141.800 24752.5 1
154.000 54455.5 1
154.400 39604.0 1
158.700 14851.5 1
159.900 282178.5 1
163.200 113861.5 1
171.200 4910896.0 13
181.200 54455.5 1
185.200 29703.0 1
191.600 24752.5 1
192.700 153465.5 1
195.300 118812.0 1
196.100 24752.5 1
199.200 99010.0 1
205.500 39604.0 1
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210.200 138614.0 1
213.000 69307.0 1
216.000 371287.5 1
224.700 4742579.0 13
225.500 217822.0 1
227.200 7212878.5 20
228.400 1415843.0 4
245.400 364336998.0 999
246.400 118812.0 1
271.300 153465.5 1
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322.600 366337.0 1
323.500 44554.5 1
364.300 14851.5 1
//