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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03334

Pantoyl lactone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03334
RECORD_TITLE: Pantoyl lactone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-014i-9000000000-1902d6473bb6423e9525
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  56.2 1.11 1
  56.3 3.53 3
  56.4 7.28 7
  56.5 10.96 10
  56.6 14.8 14
  56.7 20.2 20
  56.8 27.47 27
  56.9 35.31 35
  57.0 42.59 42
  57.1 48.82 48
  57.2 51.9 51
  57.3 47.94 47
  57.4 35.42 35
  57.5 18.79 18
  57.6 5.47 5
  57.7 0.25 0
  64.7 2.54 2
  64.8 4.94 4
  64.9 8.97 8
  65.0 11.96 11
  65.1 11.46 11
  65.2 8.47 8
  65.3 5.9 5
  65.4 4.71 4
  65.5 3.69 3
  66.2 0.58 0
  66.3 1.42 1
  66.4 4.64 4
  66.5 12.33 12
  66.6 25.84 25
  66.7 43.47 43
  66.8 62.54 62
  66.9 80.82 80
  67.0 94.97 94
  67.1 99.99 99
  67.2 93.2 93
  67.3 76.59 76
  67.4 54.11 54
  67.5 30.03 29
  67.6 10.08 10
  67.7 0.67 0
  70.6 2.07 2
  70.7 3.24 3
  70.8 5.9 5
  70.9 10.06 10
  71.0 13.75 13
  71.1 14.45 14
  71.2 11.86 11
  71.3 8.12 8
  71.4 5.04 5
  71.5 2.82 2
  84.6 1.92 1
  84.7 3.24 3
  84.8 4.9 4
  84.9 5.52 5
  85.0 4.69 4
  85.1 3.69 3
  85.2 3.74 3
  85.3 4.33 4
  85.4 4.12 4
  85.5 2.85 2
  94.4 1.54 1
  94.5 3.46 3
  94.6 6.13 6
  94.7 9.78 9
  94.8 14.66 14
  94.9 19.81 19
  95.0 22.86 22
  95.1 22.42 22
  95.2 19.54 19
  95.3 15.73 15
  95.4 11.2 11
  95.5 6.05 6
  95.6 1.88 1
  112.8 1.04 1
  112.9 2.34 2
  113.0 4.57 4
  113.1 6.23 6
  113.2 5.78 5
  113.3 3.57 3
//

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