ACCESSION: MSBNK-HBM4EU-HB003929
RECORD_TITLE: Aspterric acid; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-017i-0900000000-78ca3eaeee6b2ab1334f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 0.46
105.0699 C8H9+ 1 105.0699 0.27
117.0699 C9H9+ 1 117.0699 -0.02
119.0855 C9H11+ 1 119.0855 -0.54
121.1013 C9H13+ 1 121.1012 1.08
131.0855 C10H11+ 1 131.0855 -0.23
133.1012 C10H13+ 1 133.1012 0.17
143.0857 C11H11+ 1 143.0855 0.96
145.1013 C11H13+ 1 145.1012 0.97
147.1167 C11H15+ 1 147.1168 -1.19
159.1169 C12H15+ 1 159.1168 0.25
161.1329 C12H17+ 1 161.1325 2.88
173.1324 C13H17+ 1 173.1325 -0.64
175.1482 C13H19+ 1 175.1481 0.39
185.1327 C14H17+ 1 185.1325 0.96
203.1429 C14H19O+ 1 203.143 -0.51
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
81.0699 2468.5 71
105.0699 12662.1 367
117.0699 32662.5 948
119.0855 28754.9 834
121.1013 9713.9 281
131.0855 23919.2 694
133.1012 21955 637
143.0857 22147.4 642
145.1013 12447.3 361
147.1167 17302.7 502
159.1169 17293.2 501
161.1329 8383.8 243
173.1324 9194.6 266
175.1482 34418.2 999
185.1327 26456.9 767
203.1429 24159.4 701
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