MassBank Record: MSBNK-BGC_Munich-RP021503
ACCESSION: MSBNK-BGC_Munich-RP021503
RECORD_TITLE: 3-hydroxy-C8-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 215
CH$NAME: 3-hydroxy-C8-homoserine lactone
CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)octanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C12H21NO4
CH$EXACT_MASS: 243.14706
CH$SMILES: CCCCCC(O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C12H21NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h9-10,14H,2-8H2,1H3,(H,13,15)
CH$LINK: CAS
853799-77-6
CH$LINK: PUBCHEM
CID:11586792
CH$LINK: INCHIKEY
XCZVBYOXRSFQBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9761556
CH$LINK: COMPTOX
DTXSID20469014
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.575 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 244.1538
MS$FOCUSED_ION: PRECURSOR_M/Z 244.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-001i-9200000000-a04a47115a939fcc3cf5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
54.0337 52 2
55.0168 2594 109
57.0323 274 11
59.048 610 25
63.1615 86 3
69.0323 1412 59
71.0488 104 4
71.0862 38 1
76.1087 54 2
76.9863 42 1
80.049 40 1
81.0691 10108 426
82.0647 136 5
82.1207 40 1
83.0482 1608 67
83.0847 8834 372
84.0436 23674 999
85.0278 4512 190
87.0441 98 4
91.0537 1504 63
94.0653 204 8
95.0482 298 12
95.0849 278 11
97.101 3236 136
100.0391 202 8
101.0565 46 1
101.0939 206 8
102.0547 16680 703
103.037 48 2
105.0698 372 15
107.0851 424 17
108.0815 38 1
110.022 114 4
110.0948 54 2
119.0608 118 4
125.0945 250 10
129.993 52 2
150.126 60 2
208.13 64 2
//