MassBank Record: MSBNK-Waters-WA002744
ACCESSION: MSBNK-Waters-WA002744
RECORD_TITLE: Exifone; LC-ESI-Q; MS; NEG; 15 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 15 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0090010000-70eadcd1c4a6b1b5efc6
PK$ANNOTATION: m/z type
555 [2M-H]-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
137 16 16
147 24 24
181 12 12
187 12 12
275 12 12
277 999 999
278 153 153
279 31 31
313 35 35
340 12 12
469 47 47
553 12 12
555 102 102
556 24 24
//
system version 2.2.6-SNAPSHOT