MassBank Record: MSBNK-RIKEN_NPDepo-NGA03334
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
//
system version 2.2.6-SNAPSHOT