MassBank Record: MSBNK-Keio_Univ-KO002191
ACCESSION: MSBNK-Keio_Univ-KO002191
RECORD_TITLE: Alliin; 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 A064
CH$NAME: Alliin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H11NO3S
CH$EXACT_MASS: 177.04596
CH$SMILES: C=CCS(=O)C[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1
CH$LINK: CAS
556-27-4
CH$LINK: KEGG
C08265
CH$LINK: NIKKAJI
J13.586K
CH$LINK: PUBCHEM
SID:10464
CH$LINK: INCHIKEY
XUHLIQGRKRUKPH-ITZCMCNPSA-N
AC$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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05fu-9100000000-6f1d423ebef14bb1b3a9
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
42.300 227723.0 560
43.200 34653.5 85
43.800 34653.5 85
55.200 108911.0 268
57.100 89109.0 219
59.300 222772.5 548
68.900 34653.5 85
69.900 103960.5 256
71.300 34653.5 85
72.900 133663.5 329
74.200 405941.0 999
75.100 143564.5 353
87.800 59406.0 146
89.300 24752.5 61
91.000 89109.0 219
100.800 89109.0 219
101.400 19802.0 49
105.200 19802.0 49
116.700 54455.5 134
119.100 24752.5 61
142.300 24752.5 61
//
system version 2.2.8-SNAPSHOT