ACCESSION: MSBNK-HBM4EU-HB003926
RECORD_TITLE: Aspochalasin 1; 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 132
CH$NAME: Aspochalasin 1
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H35NO5
CH$EXACT_MASS: 417.2515
CH$SMILES: CC(C)C[C@@H]1NC(=O)[C@]23OC(=O)C=C[C@@H](O)[C@@H](O)CCC(C)=C[C@H]3C=C(C)[C@@H](C)[C@@H]12
CH$IUPAC: InChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/t16-,17+,18+,19+,20-,22+,24-/m1/s1
CH$LINK: CAS
71968-02-0
CH$LINK: INCHIKEY
TYOGSRFPSVCJQL-JMFILFSWSA-N
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 23.512 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$FOCUSED_ION: BASE_PEAK 835.5124
MS$FOCUSED_ION: PRECURSOR_M/Z 418.2588
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8816957.579102
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: splash10-0159-0920000000-966d223e768ae3a45f89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.07 C6H9+ 1 81.0699 1.72
86.0963 C5H12N+ 1 86.0964 -1.52
91.0541 C7H7+ 1 91.0542 -1.24
93.0697 C7H9+ 1 93.0699 -2.37
95.0857 C7H11+ 1 95.0855 1.99
105.07 C8H9+ 1 105.0699 0.71
107.0855 C8H11+ 1 107.0855 -0.17
117.0698 C9H9+ 1 117.0699 -1.06
119.0855 C9H11+ 1 119.0855 -0.16
121.0647 C8H9O+ 1 121.0648 -0.53
121.1017 C9H13+ 1 121.1012 4.38
131.0855 C10H11+ 1 131.0855 -0.34
133.0652 C9H9O+ 1 133.0648 2.77
133.1013 C10H13+ 1 133.1012 0.65
135.0803 C9H11O+ 1 135.0804 -1.27
138.0913 C8H12NO+ 1 138.0913 -0.47
145.1012 C11H13+ 1 145.1012 0.18
147.0811 C10H11O+ 1 147.0804 4.22
147.117 C11H15+ 1 147.1168 0.95
148.1121 C10H14N+ 1 148.1121 0.06
149.0961 C10H13O+ 1 149.0961 -0.19
157.1009 C12H13+ 1 157.1012 -1.82
159.0808 C11H11O+ 1 159.0804 2.32
159.1168 C12H15+ 1 159.1168 0.06
161.0956 C11H13O+ 1 161.0961 -2.88
161.1325 C12H17+ 1 161.1325 0.19
162.0913 C10H12NO+ 1 162.0913 -0.01
167.0704 C9H11O3+ 1 167.0703 0.8
167.0861 C13H11+ 1 167.0855 3.28
169.1009 C13H13+ 1 169.1012 -1.89
171.1168 C13H15+ 1 171.1168 0.1
173.1325 C13H17+ 1 173.1325 0.11
175.0755 C11H11O2+ 1 175.0754 0.83
175.1482 C13H19+ 1 175.1481 0.2
176.1071 C11H14NO+ 1 176.107 0.37
178.1589 C12H20N+ 1 178.159 -0.54
181.1014 C14H13+ 1 181.1012 1.17
183.1169 C14H15+ 1 183.1168 0.19
185.1324 C14H17+ 1 185.1325 -0.35
186.1035 C13H14O+ 1 186.1039 -2.41
186.1404 C14H18+ 1 186.1403 0.66
187.1118 C13H15O+ 1 187.1117 0.14
187.1482 C14H19+ 1 187.1481 0.18
188.1203 C13H16O+ 1 188.1196 3.65
190.1233 C12H16NO+ 1 190.1226 3.58
195.0797 C14H11O+ 1 195.0804 -3.57
197.1318 C15H17+ 1 197.1325 -3.61
199.1122 C14H15O+ 1 199.1117 2.08
199.148 C15H19+ 1 199.1481 -0.64
201.1274 C14H17O+ 1 201.1274 0.03
203.143 C14H19O+ 1 203.143 -0.2
206.154 C13H20NO+ 1 206.1539 0.24
209.132 C16H17+ 1 209.1325 -2.35
213.127 C15H17O+ 1 213.1274 -1.89
213.1632 C16H21+ 1 213.1638 -2.79
214.1225 C14H16NO+ 1 214.1226 -0.68
215.1431 C15H19O+ 1 215.143 0.44
218.1542 C14H20NO+ 1 218.1539 1.41
220.17 C14H22NO+ 1 220.1696 1.75
223.1481 C17H19+ 1 223.1481 -0.25
232.1696 C15H22NO+ 1 232.1696 0.07
251.1431 C18H19O+ 1 251.143 0.22
258.1851 C17H24NO+ 1 258.1852 -0.47
260.2011 C17H26NO+ 1 260.2009 0.97
269.1542 C18H21O2+ 1 269.1536 2.34
272.201 C18H26NO+ 1 272.2009 0.25
273.2216 C19H29O+ 1 273.2213 1.2
286.2161 C19H28NO+ 1 286.2165 -1.51
288.2322 C19H30NO+ 1 288.2322 0.11
298.2168 C20H28NO+ 1 298.2165 0.92
316.2271 C20H30NO2+ 1 316.2271 0.09
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
81.07 2362.3 12
86.0963 25895.9 137
91.0541 7886.6 41
93.0697 12913.5 68
95.0857 6451.3 34
105.07 12058.7 64
107.0855 19577.4 104
117.0698 5098.9 27
119.0855 187686.4 999
121.0647 34036.1 181
121.1017 8052.1 42
131.0855 37761.5 200
133.0652 6431.3 34
133.1013 31618.8 168
135.0803 6538 34
138.0913 10854.1 57
145.1012 24474.9 130
147.0811 9579.2 50
147.117 34137.1 181
148.1121 6000.7 31
149.0961 10374.4 55
157.1009 16116.3 85
159.0808 6139.2 32
159.1168 49159.2 261
161.0956 3618.6 19
161.1325 25249.8 134
162.0913 7207.5 38
167.0704 2366.8 12
167.0861 2200.9 11
169.1009 8753.4 46
171.1168 13276.1 70
173.1325 54241.5 288
175.0755 2754.9 14
175.1482 21202 112
176.1071 27935.9 148
178.1589 5243.8 27
181.1014 6504.9 34
183.1169 8427.4 44
185.1324 50127.8 266
186.1035 6157.1 32
186.1404 2516.1 13
187.1118 14473.3 77
187.1482 9202.2 48
188.1203 2873.1 15
190.1233 2840.6 15
195.0797 2299 12
197.1318 5398.3 28
199.1122 3592.7 19
199.148 5156.2 27
201.1274 17282.4 91
203.143 22179 118
206.154 3102.5 16
209.132 5631.1 29
213.127 2652.9 14
213.1632 2142.9 11
214.1225 14795 78
215.1431 4271.5 22
218.1542 6027.8 32
220.17 8971.9 47
223.1481 6115.3 32
232.1696 63310.3 336
251.1431 13084.6 69
258.1851 4782 25
260.2011 7557.3 40
269.1542 4018.5 21
272.201 8665.8 46
273.2216 2673.1 14
286.2161 5336.7 28
288.2322 2541 13
298.2168 7053.9 37
316.2271 14106.3 75
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