ACCESSION: MSBNK-Waters-WA002740
RECORD_TITLE: Exifone; LC-ESI-Q; MS; NEG; 75 V, 90 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 75 V, 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-004i-0910000000-75b16d97560f563f8755
PK$ANNOTATION: m/z type
  555 [2M-H]-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  106 12 12
  107 215 215
  108 20 20
  123 341 341
  124 90 90
  125 999 999
  126 63 63
  151 149 149
  153 12 12
  277 204 204
  278 20 20
  555 27 27
//