MassBank Record: MSBNK-Keio_Univ-KO000460
ACCESSION: MSBNK-Keio_Univ-KO000460
RECORD_TITLE: Chloramphenicol; LC-ESI-QQ; MS2; CE:50 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 C057
CH$NAME: Chloramphenicol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H12Cl2N2O5
CH$EXACT_MASS: 322.01233
CH$SMILES: OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1
CH$LINK: CAS
56-75-7
CH$LINK: CHEBI
17698
CH$LINK: KEGG
C00918
CH$LINK: NIKKAJI
J2.802I
CH$LINK: PUBCHEM
SID:4172
CH$LINK: INCHIKEY
WIIZWVCIJKGZOK-IUCAKERBSA-N
CH$LINK: COMPTOX
DTXSID40158453
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 321
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0aba-9500000000-b281e388eaf2c665bc61
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
35.100 450495.5 191
42.300 188119.0 80
46.100 801981.0 340
47.000 118812.0 50
55.500 19802.0 8
59.300 2356438.0 999
65.800 19802.0 8
70.800 49505.0 21
78.300 193069.5 82
79.000 886139.5 376
80.800 19802.0 8
82.800 460396.5 195
83.900 64356.5 27
85.100 19802.0 8
92.200 64356.5 27
92.900 143564.5 61
94.900 34653.5 15
96.900 816832.5 346
99.000 376238.0 160
105.000 84158.5 36
106.000 371287.5 157
107.400 24752.5 10
115.100 24752.5 10
117.000 59406.0 25
117.700 29703.0 13
118.300 54455.5 23
119.100 183168.5 78
121.200 2311883.5 980
122.500 113861.5 48
126.800 24752.5 10
131.300 44554.5 19
135.200 59406.0 25
136.400 19802.0 8
143.500 14851.5 6
145.200 24752.5 10
147.300 24752.5 10
147.800 79208.0 34
151.300 628713.5 267
152.200 247525.0 105
158.700 14851.5 6
161.300 39604.0 17
161.900 24752.5 10
174.200 24752.5 10
261.400 84158.5 36
//
system version 2.2.6-SNAPSHOT