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MassBank Record: MSBNK-HBM4EU-HB003927

Aspterric acid; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB003927
RECORD_TITLE: Aspterric acid; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 133

CH$NAME: Aspterric acid
CH$NAME: (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22O4
CH$EXACT_MASS: 266.1518
CH$SMILES: OC([C@]1(O)[C@@H](C2)OC[C@]2(CC/C3=C(C)/C)[C@@]3([H])CC1)=O
CH$IUPAC: InChI=1S/C15H22O4/c1-9(2)10-3-5-14-7-12(19-8-14)15(18,13(16)17)6-4-11(10)14/h11-12,18H,3-8H2,1-2H3,(H,16,17)/t11-,12+,14+,15+/m0/s1
CH$LINK: CAS 67309-95-9
CH$LINK: PUBCHEM CID:21125446
CH$LINK: INCHIKEY IOYVXXQKVQKQIG-CTHBEMJXSA-N
CH$LINK: CHEMSPIDER 19992309

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.111 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 267.1597
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1591
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10181257.6792
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0

PK$SPLASH: splash10-0udi-0390000000-a4c4599224e56bd020bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0695 C8H9+ 1 105.0699 -3.51
  117.0701 C9H9+ 1 117.0699 1.54
  119.0857 C9H11+ 1 119.0855 1.13
  121.1014 C9H13+ 1 121.1012 1.59
  131.0858 C10H11+ 1 131.0855 1.87
  133.101 C10H13+ 1 133.1012 -0.98
  143.0856 C11H11+ 1 143.0855 0.42
  145.1005 C11H13+ 1 145.1012 -4.82
  147.1167 C11H15+ 1 147.1168 -0.67
  159.1169 C12H15+ 1 159.1168 0.15
  161.1322 C12H17+ 1 161.1325 -1.66
  173.1324 C13H17+ 1 173.1325 -0.64
  175.1483 C13H19+ 1 175.1481 0.92
  185.1325 C14H17+ 1 185.1325 0.3
  203.143 C14H19O+ 1 203.143 -0.06
  221.1535 C14H21O2+ 1 221.1536 -0.66
  231.1376 C15H19O2+ 1 231.138 -1.6
  249.149 C15H21O3+ 1 249.1485 2.1
  267.1603 C15H23O4+ 1 267.1591 4.69
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  105.0695 3954.4 8
  117.0701 10662.1 23
  119.0857 11493.4 25
  121.1014 5208.7 11
  131.0858 9298.1 20
  133.101 7944.5 17
  143.0856 8826.5 19
  145.1005 7144.5 15
  147.1167 11882.8 26
  159.1169 11328.4 25
  161.1322 5701.2 12
  173.1324 11274 25
  175.1483 80860.9 180
  185.1325 33732.9 75
  203.143 448209 999
  221.1535 24092.5 53
  231.1376 22462.9 50
  249.149 8959 19
  267.1603 9329.8 20
//

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