ACCESSION: MSBNK-RIKEN_NPDepo-NGA03333
RECORD_TITLE: Pantoyl lactone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Furans, Lactones

CH$NAME: Pantoyl lactone
CH$COMPOUND_CLASS: Oxygen heterocycles
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.1448
CH$SMILES: CC1(C)COC(=O)C1O
CH$IUPAC: InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
CH$LINK: CAS 599-04-2 79-50-5
CH$LINK: CHEMSPIDER 964
CH$LINK: INCHIKEY SERHXTVXHNVDKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40861637
CH$LINK: PUBCHEM CID:989

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-9000000000-4010dc6efe7028b2a044
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  56.3 3.74 3
  56.4 5.29 5
  56.5 8.46 8
  56.6 12.11 12
  56.7 16.31 16
  56.8 22.49 22
  56.9 31.16 31
  57.0 41.17 41
  57.1 49.36 49
  57.2 50.48 50
  57.3 40.89 40
  57.4 23.91 23
  57.5 8.46 8
  57.6 1.47 1
  64.3 3.67 3
  64.4 5.86 5
  64.5 9.28 9
  64.6 13.47 13
  64.7 18.85 18
  64.8 25.31 25
  64.9 30.91 30
  65.0 34.66 34
  65.1 38.08 38
  65.2 40.84 40
  65.3 38.14 38
  65.4 27.1 27
  65.5 12.75 12
  65.6 3.08 3
  66.3 1.79 1
  66.4 3.35 3
  66.5 8.88 8
  66.6 19.0 18
  66.7 34.97 34
  66.8 57.27 57
  66.9 81.16 81
  67.0 97.03 96
  67.1 99.86 99
  67.2 93.87 93
  67.3 83.07 82
  67.4 64.45 64
  67.5 37.45 37
  67.6 11.95 11
  67.7 0.29 0
  70.5 2.22 2
  70.6 4.64 4
  70.7 8.92 8
  70.8 12.19 12
  70.9 11.85 11
  71.0 8.57 8
  71.1 5.12 5
  94.6 3.28 3
  94.7 5.36 5
  94.8 7.07 7
  94.9 7.3 7
  95.0 6.2 6
//