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MassBank Record: MSBNK-Waters-WA002743

Exifone; LC-ESI-Q; MS; NEG; 30 V

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

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
//

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