MassBank Record: MSBNK-Waters-WA002743
ACCESSION: MSBNK-Waters-WA002743
RECORD_TITLE: Exifone; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Exifone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H10O7
CH$EXACT_MASS: 278.04265
CH$SMILES: Oc(c2)c(O)c(O)c(c2)C(=O)c(c1)cc(O)c(O)c(O)1
CH$IUPAC: InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H
CH$LINK: CAS
52479-85-3
CH$LINK: INCHIKEY
XEDWWPGWIXPVRQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9044950
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 11.520 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0690000000-4d27b6391b49d82ba124
PK$ANNOTATION: m/z type
555 [2M-H]-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
125 149 149
131 12 12
151 568 568
152 39 39
169 59 59
177 16 16
179 16 16
275 24 24
277 999 999
278 141 141
279 35 35
555 12 12
//
system version 2.2.6-SNAPSHOT