ACCESSION: MSBNK-HBM4EU-HB004036
RECORD_TITLE: Aspterric acid; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-0udi-0960000000-837107b92769a4c4e894
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0697 C6H9+ 1 81.0699 -2.6
91.0542 C7H7+ 1 91.0542 0.25
93.07 C7H9+ 1 93.0699 1.09
95.0853 C7H11+ 1 95.0855 -2.02
105.0702 C8H9+ 1 105.0699 2.82
107.0859 C8H11+ 1 107.0855 3.25
109.1012 C8H13+ 1 109.1012 0.25
117.0701 C9H9+ 1 117.0699 1.64
119.0856 C9H11+ 1 119.0855 1.02
121.1013 C9H13+ 1 121.1012 1.29
129.0699 C10H9+ 1 129.0699 0.24
131.0858 C10H11+ 1 131.0855 2.22
133.1014 C10H13+ 1 133.1012 1.41
135.1169 C10H15+ 1 135.1168 0.5
143.0858 C11H11+ 1 143.0855 1.77
145.1013 C11H13+ 1 145.1012 1.12
147.0807 C10H11O+ 1 147.0804 2.09
147.1172 C11H15+ 1 147.1168 2.35
149.1323 C11H17+ 1 149.1325 -1.08
157.1015 C12H13+ 1 157.1012 2.04
159.117 C12H15+ 1 159.1168 1.01
161.0961 C11H13O+ 1 161.0961 -0.09
161.1327 C12H17+ 1 161.1325 1.56
173.1326 C13H17+ 1 173.1325 0.95
175.1483 C13H19+ 1 175.1481 1.16
185.1327 C14H17+ 1 185.1325 1.39
193.1586 C13H21O+ 1 193.1587 -0.29
203.1432 C14H19O+ 1 203.143 0.87
213.1276 C15H17O+ 1 213.1274 0.89
221.1533 C14H21O2+ 1 221.1536 -1.17
231.1376 C15H19O2+ 1 231.138 -1.45
249.1484 C15H21O3+ 1 249.1485 -0.41
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
81.0697 3056.7 6
91.0542 14149.2 30
93.07 6472.5 13
95.0853 8170.4 17
105.0702 14315.8 30
107.0859 8846.1 18
109.1012 9602.1 20
117.0701 45335.7 97
119.0856 34927.2 75
121.1013 17062.7 36
129.0699 13512.7 29
131.0858 27262.9 58
133.1014 28540.6 61
135.1169 3031.4 6
143.0858 29527.2 63
145.1013 22551.2 48
147.0807 11911.7 25
147.1172 34186.8 73
149.1323 2342 5
157.1015 16241.9 34
159.117 35121 75
161.0961 8796.3 18
161.1327 19499 41
173.1326 36413 78
175.1483 189459.4 406
185.1327 96274.8 206
193.1586 9579.1 20
203.1432 465216 999
213.1276 8097.8 17
221.1533 12446 26
231.1376 17037.1 36
249.1484 4037.7 8
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