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MassBank Record: WA002744

Exifone; LC-ESI-Q; MS; NEG; 15 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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