ACCESSION: MSBNK-Waters-WA002742
RECORD_TITLE: Exifone; LC-ESI-Q; MS; NEG; 45 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 45 V

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

PK$SPLASH: splash10-0ufr-0910000000-04580c57eb951d275687
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  107 82 82
  123 78 78
  125 545 545
  126 27 27
  151 999 999
  152 59 59
  169 98 98
  275 12 12
  277 192 192
  278 35 35
//