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MassBank Record: MSBNK-HBM4EU-HB003928

Aspterric acid; LC-ESI-ITFT; MS2; CE: 20%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB003928
RECORD_TITLE: Aspterric acid; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0uxr-0090000000-2cf6c122c8403c45f164
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0697 C6H9+ 1 81.0699 -1.7
  117.0698 C9H9+ 1 117.0699 -0.28
  119.0851 C9H11+ 1 119.0855 -3.81
  131.0856 C10H11+ 1 131.0855 0.7
  145.1018 C11H13+ 1 145.1012 4.12
  175.1483 C13H19+ 1 175.1481 0.83
  185.1326 C14H17+ 1 185.1325 0.71
  203.143 C14H19O+ 1 203.143 -0.44
  221.1538 C14H21O2+ 1 221.1536 0.65
  231.1384 C15H19O2+ 1 231.138 2.09
  249.1486 C15H21O3+ 1 249.1485 0.38
  267.1591 C15H23O4+ 1 267.1591 -0.11
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0697 1656.6 5
  117.0698 2287.1 7
  119.0851 2455.2 8
  131.0856 3150.6 10
  145.1018 2642.9 8
  175.1483 25813.5 86
  185.1326 10618.5 35
  203.143 297783.2 999
  221.1538 77101.7 258
  231.1384 18408.2 61
  249.1486 17522.1 58
  267.1591 160722.7 539
//

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