MassBank Record: MSBNK-Keio_Univ-KO000326
ACCESSION: MSBNK-Keio_Univ-KO000326
RECORD_TITLE: Benzyl succinic acid; 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 B005
CH$NAME: Benzyl succinate
CH$NAME: (R)-2-Benzylsuccinate
CH$NAME: Benzylsuccinate
CH$NAME: Benzyl succinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H12O4
CH$EXACT_MASS: 208.07356
CH$SMILES: OC(=O)CC(C(O)=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
CH$LINK: CAS
884-33-3
CH$LINK: CHEBI
16054
CH$LINK: KEGG
C09816
CH$LINK: NIKKAJI
J80.002C
CH$LINK: PUBCHEM
SID:12004
CH$LINK: INCHIKEY
GTOFKXZQQDSVFH-SECBINFHSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 207
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9100000000-e651215976c60ab38cdc
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
41.100 123762.5 30
44.800 59406.0 14
59.200 1183169.5 286
70.000 168317.0 41
71.100 158416.0 38
78.900 212871.5 52
79.800 19802.0 5
91.100 4128717.0 999
92.100 113861.5 28
97.000 44554.5 11
98.100 1440595.5 349
102.800 59406.0 14
115.100 198020.0 48
117.000 247525.0 60
119.100 64356.5 16
127.200 24752.5 6
143.100 143564.5 35
143.400 64356.5 16
145.100 227723.0 55
149.500 39604.0 10
163.200 534654.0 129
206.700 14851.5 4
//
system version 2.2.6-SNAPSHOT