ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008160
RECORD_TITLE: 5-(HYDROXYMETHYL)FURFURAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: 5-(HYDROXYMETHYL)FURFURAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆O₃
CH$EXACT_MASS: 126.03169
CH$SMILES: OCc(c1)oc(C=O)c1
CH$IUPAC: InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
CH$LINK: CAS 67-47-0
CH$LINK: INCHIKEY NOEGNKMFWQHSLB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3030428

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-004m-9200000000-eda1f2db983cad69f22f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  14 1.3 13
  15 3.41 34
  17 2.42 24
  18 9.33 93
  25 0.92 9
  26 4.99 50
  27 9.05 91
  28 8.35 84
  29 31.07 311
  30 2.22 22
  31 10.15 102
  36 0.87 9
  37 7.64 76
  38 13.83 138
  39 43.79 438
  40 4.34 43
  41 77.76 778
  42 7.12 71
  43 5.96 60
  44 2.91 29
  45 1.62 16
  49 2.51 25
  50 10.12 101
  51 14.43 144
  52 9.18 92
  53 16.33 163
  54 1.67 17
  55 3.52 35
  56 2.41 24
  57 1.5 15
  58 1.02 10
  59 3.08 31
  66 2.43 24
  67 1.89 19
  68 4.89 49
  69 35.12 351
  70 2.14 21
  71 1.07 11
  79 3.03 30
  80 2.94 29
  81 8.64 86
  82 0.85 9
  84 17.41 174
  85 2.44 24
  86 1.11 11
  95 3.45 35
  97 99.99 999
  98 5.91 59
  99 1.13 11
  102 0.86 9
  109 17.67 177
  110 1.88 19
  113 0.99 10
  123 3 30
  124 0.81 8
  125 13.33 133
  126 78.05 781
  127 19.33 193
  128 1.67 17
//