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MassBank Record: MSBNK-HBM4EU-HB004035

Aspterric acid; LC-ESI-ITFT; MS2; CE: 40%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB004035
RECORD_TITLE: Aspterric acid; LC-ESI-ITFT; MS2; CE: 40%; 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 1330

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 20.159 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 13700680.271
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$SPLASH: splash10-0udi-0290000000-6b405027dea408283c1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0699 C8H9+ 1 105.0699 0.28
  117.07 C9H9+ 1 117.0699 0.86
  119.0858 C9H11+ 1 119.0855 2.05
  121.1017 C9H13+ 1 121.1012 4.44
  131.0859 C10H11+ 1 131.0855 2.69
  133.1013 C10H13+ 1 133.1012 1.18
  143.0857 C11H11+ 1 143.0855 1.45
  145.1016 C11H13+ 1 145.1012 2.59
  147.0807 C10H11O+ 1 147.0804 1.47
  147.117 C11H15+ 1 147.1168 0.9
  157.101 C12H13+ 1 157.1012 -1.17
  159.1168 C12H15+ 1 159.1168 -0.04
  161.1325 C12H17+ 1 161.1325 0.43
  173.1327 C13H17+ 1 173.1325 1.48
  175.1483 C13H19+ 1 175.1481 0.9
  185.1326 C14H17+ 1 185.1325 0.82
  193.1588 C13H21O+ 1 193.1587 0.42
  203.1432 C14H19O+ 1 203.143 0.94
  213.1273 C15H17O+ 1 213.1274 -0.54
  221.1538 C14H21O2+ 1 221.1536 1.04
  231.1382 C15H19O2+ 1 231.138 0.99
  249.1488 C15H21O3+ 1 249.1485 0.94
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  105.0699 5472.8 6
  117.07 13626.9 15
  119.0858 10415.8 11
  121.1017 7630.1 8
  131.0859 9784.4 11
  133.1013 9404.5 10
  143.0857 9779.1 11
  145.1016 8664.5 9
  147.0807 4776.6 5
  147.117 9803.9 11
  157.101 5398.9 6
  159.1168 12252.2 13
  161.1325 6221.9 7
  173.1327 7829.9 8
  175.1483 91584.7 104
  185.1326 43145 49
  193.1588 5325.7 6
  203.1432 876138.9 999
  213.1273 6350.6 7
  221.1538 125071.9 142
  231.1382 49251.1 56
  249.1488 37867.8 43
//

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