ACCESSION: MSBNK-HBM4EU-HB003925
RECORD_TITLE: Aspochalasin 1; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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: splash10-0159-0971000000-7b19afe1624ab2a68665
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.07 C6H9+ 1 81.0699 1.72
86.0964 C5H12N+ 1 86.0964 -0.1
91.0545 C7H7+ 1 91.0542 3.37
93.0699 C7H9+ 1 93.0699 -0.16
95.0859 C7H11+ 1 95.0855 4.32
105.0697 C8H9+ 1 105.0699 -1.68
107.0857 C8H11+ 1 107.0855 1.4
117.0701 C9H9+ 1 117.0699 2.2
119.0856 C9H11+ 1 119.0855 0.55
121.0649 C8H9O+ 1 121.0648 1.05
121.1015 C9H13+ 1 121.1012 2.74
131.0856 C10H11+ 1 131.0855 0.48
133.0649 C9H9O+ 1 133.0648 1.17
133.1014 C10H13+ 1 133.1012 1.79
135.0802 C9H11O+ 1 135.0804 -1.5
138.0911 C8H12NO+ 1 138.0913 -1.47
145.1016 C11H13+ 1 145.1012 3.02
147.0804 C10H11O+ 1 147.0804 -0.55
147.117 C11H15+ 1 147.1168 1.16
148.1121 C10H14N+ 1 148.1121 0.47
149.0964 C10H13O+ 1 149.0961 2.17
157.1017 C12H13+ 1 157.1012 3.03
159.0808 C11H11O+ 1 159.0804 2.32
159.1168 C12H15+ 1 159.1168 0.06
161.0968 C11H13O+ 1 161.0961 4.22
161.1326 C12H17+ 1 161.1325 0.85
162.0916 C10H12NO+ 1 162.0913 1.69
163.0756 C10H11O2+ 1 163.0754 1.36
167.0703 C9H11O3+ 1 167.0703 0.34
167.0861 C13H11+ 1 167.0855 3.65
169.1019 C13H13+ 1 169.1012 4.25
171.1165 C13H15+ 1 171.1168 -1.68
173.0958 C12H13O+ 1 173.0961 -1.43
173.1325 C13H17+ 1 173.1325 0.37
175.1482 C13H19+ 1 175.1481 0.38
176.1072 C11H14NO+ 1 176.107 1.06
178.1592 C12H20N+ 1 178.159 0.83
181.1013 C14H13+ 1 181.1012 0.58
183.117 C14H15+ 1 183.1168 0.69
185.1326 C14H17+ 1 185.1325 0.81
186.1045 C13H14O+ 1 186.1039 3.33
186.1395 C14H18+ 1 186.1403 -4.18
187.1118 C13H15O+ 1 187.1117 0.06
187.1479 C14H19+ 1 187.1481 -1.29
188.1201 C13H16O+ 1 188.1196 3.08
190.1229 C12H16NO+ 1 190.1226 1.57
195.08 C14H11O+ 1 195.0804 -2.47
197.1317 C15H17+ 1 197.1325 -3.84
199.1118 C14H15O+ 1 199.1117 0.17
199.148 C15H19+ 1 199.1481 -0.41
201.1276 C14H17O+ 1 201.1274 1.17
203.1429 C14H19O+ 1 203.143 -0.5
205.1594 C14H21O+ 1 205.1587 3.36
206.1542 C13H20NO+ 1 206.1539 1.5
207.1619 C13H21NO+ 1 207.1618 0.59
209.1321 C16H17+ 1 209.1325 -1.62
213.1276 C15H17O+ 1 213.1274 1.04
213.1633 C16H21+ 1 213.1638 -2.36
214.1232 C14H16NO+ 1 214.1226 2.39
215.1427 C15H19O+ 1 215.143 -1.41
217.1596 C15H21O+ 1 217.1587 4.22
218.154 C14H20NO+ 1 218.1539 0.36
220.1698 C14H22NO+ 1 220.1696 1.05
223.1481 C17H19+ 1 223.1481 0.02
232.1697 C15H22NO+ 1 232.1696 0.53
233.1325 C18H17+ 1 233.1325 0.03
241.1594 C17H21O+ 1 241.1587 2.85
251.1433 C18H19O+ 1 251.143 0.95
258.1859 C17H24NO+ 1 258.1852 2.61
260.2011 C17H26NO+ 1 260.2009 0.97
269.1537 C18H21O2+ 1 269.1536 0.41
271.1924 C18H25NO+ 1 271.1931 -2.63
272.2014 C18H26NO+ 1 272.2009 2.05
273.2222 C19H29O+ 1 273.2213 3.33
274.2164 C18H28NO+ 1 274.2165 -0.5
279.1386 C19H19O2+ 1 279.138 2.26
286.2169 C19H28NO+ 1 286.2165 1.26
287.1639 C18H23O3+ 1 287.1642 -0.86
288.2319 C19H30NO+ 1 288.2322 -1.16
297.1495 C19H21O3+ 1 297.1485 3.27
298.2166 C20H28NO+ 1 298.2165 0.21
300.2327 C20H30NO+ 1 300.2322 1.75
316.2274 C20H30NO2+ 1 316.2271 0.86
336.233 C23H30NO+ 1 336.2322 2.43
364.2284 C24H30NO2+ 1 364.2271 3.53
382.2381 C24H32NO3+ 1 382.2377 1.04
418.2607 C24H36NO5+ 1 418.2588 4.5
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
81.07 2824 16
86.0964 32528.4 193
91.0545 3587.2 21
93.0699 12392.9 73
95.0859 3381.3 20
105.0697 5899.7 35
107.0857 13341.2 79
117.0701 3835.9 22
119.0856 137718.1 819
121.0649 35123.8 209
121.1015 8666.8 51
131.0856 16822.1 100
133.0649 5955.4 35
133.1014 20112.7 119
135.0802 4404.5 26
138.0911 12713.6 75
145.1016 12307.3 73
147.0804 10687.7 63
147.117 32886.7 195
148.1121 8170.2 48
149.0964 14612.3 87
157.1017 11463.3 68
159.0808 5869.8 34
159.1168 36611.6 217
161.0968 2391.3 14
161.1326 32015.2 190
162.0916 10905.7 64
163.0756 3615.4 21
167.0703 2893.7 17
167.0861 2121.8 12
169.1019 4535.9 27
171.1165 8660.6 51
173.0958 6381.2 37
173.1325 52425.6 312
175.1482 21827.4 129
176.1072 35109 209
178.1592 8981.8 53
181.1013 3466 20
183.117 7049.3 41
185.1326 50830.7 302
186.1045 6728.3 40
186.1395 2402.3 14
187.1118 13500.4 80
187.1479 12693.5 75
188.1201 2787.2 16
190.1229 2504.8 14
195.08 2821 16
197.1317 3130.4 18
199.1118 4693.8 27
199.148 7166.9 42
201.1276 32310.6 192
203.1429 35396.9 210
205.1594 4653.5 27
206.1542 10041.5 59
207.1619 2493.4 14
209.1321 8812.5 52
213.1276 6760.9 40
213.1633 4548.5 27
214.1232 6706.6 39
215.1427 7908.8 47
217.1596 3747.6 22
218.154 14317.8 85
220.1698 20576.2 122
223.1481 16703.6 99
232.1697 167788.5 999
233.1325 4720 28
241.1594 5998.7 35
251.1433 40737.1 242
258.1859 4710.9 28
260.2011 28700.4 170
269.1537 19021.3 113
271.1924 14416.9 85
272.2014 20066.5 119
273.2222 10772.1 64
274.2164 7357.1 43
279.1386 5817.3 34
286.2169 30933.1 184
287.1639 9745.2 58
288.2319 8991.1 53
297.1495 4616.7 27
298.2166 20420.7 121
300.2327 5759.2 34
316.2274 105551 628
336.233 4498.6 26
364.2284 11068.4 65
382.2381 8178.7 48
418.2607 4288.9 25
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