ACCESSION: MSBNK-HBM4EU-HB004037
RECORD_TITLE: Aspterric acid; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0v00-0920000000-ed9928d51f8bfef9dafe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.07 C6H9+ 1 81.0699 2.01
91.0545 C7H7+ 1 91.0542 2.68
93.0699 C7H9+ 1 93.0699 0.27
95.0855 C7H11+ 1 95.0855 -0.09
105.0701 C8H9+ 1 105.0699 1.87
107.0855 C8H11+ 1 107.0855 -0.53
109.1016 C8H13+ 1 109.1012 3.88
117.07 C9H9+ 1 117.0699 1.25
119.0857 C9H11+ 1 119.0855 1.86
121.1014 C9H13+ 1 121.1012 1.47
129.0696 C10H9+ 1 129.0699 -1.89
131.0857 C10H11+ 1 131.0855 1.53
133.1014 C10H13+ 1 133.1012 1.98
135.1171 C10H15+ 1 135.1168 1.85
143.0858 C11H11+ 1 143.0855 1.77
145.1014 C11H13+ 1 145.1012 1.33
147.0809 C10H11O+ 1 147.0804 3.03
147.1171 C11H15+ 1 147.1168 1.72
149.1324 C11H17+ 1 149.1325 -0.37
157.1013 C12H13+ 1 157.1012 0.78
159.1171 C12H15+ 1 159.1168 1.68
161.0965 C11H13O+ 1 161.0961 2.38
161.1329 C12H17+ 1 161.1325 2.61
173.1325 C13H17+ 1 173.1325 0.33
175.1484 C13H19+ 1 175.1481 1.34
185.1328 C14H17+ 1 185.1325 1.64
203.1434 C14H19O+ 1 203.143 1.54
231.139 C15H19O2+ 1 231.138 4.56
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
81.07 3459.8 23
91.0545 11220.6 77
93.0699 6196.8 42
95.0855 7486.6 51
105.0701 16338.8 112
107.0855 8713.8 60
109.1016 9125.9 63
117.07 56452.9 389
119.0857 43466.2 300
121.1014 15867.3 109
129.0696 12536.7 86
131.0857 32919.2 227
133.1014 34250.2 236
135.1171 2645.4 18
143.0858 29030.3 200
145.1014 18816.7 129
147.0809 12447.8 85
147.1171 35316.2 243
149.1324 2794.9 19
157.1013 17410.6 120
159.1171 30997.6 214
161.0965 7363 50
161.1329 19309.2 133
173.1325 25900.2 178
175.1484 119259 823
185.1328 72235.9 498
203.1434 144634.5 999
231.139 3275.3 22
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