ACCESSION: MSBNK-HBM4EU-HB003924
RECORD_TITLE: Aspochalasin 1; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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: splash10-0159-0496100000-a70248adfc4f47fdd49e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
86.0964 C5H12N+ 1 86.0964 -0.55
107.0857 C8H11+ 1 107.0855 1.19
119.0856 C9H11+ 1 119.0855 0.36
121.0649 C8H9O+ 1 121.0648 0.67
121.1011 C9H13+ 1 121.1012 -0.34
131.0854 C10H11+ 1 131.0855 -1.03
133.0642 C9H9O+ 1 133.0648 -4.68
133.1015 C10H13+ 1 133.1012 2.71
138.0914 C8H12NO+ 1 138.0913 0.52
145.1014 C11H13+ 1 145.1012 1.86
147.0806 C10H11O+ 1 147.0804 0.9
147.1168 C11H15+ 1 147.1168 0.12
149.0959 C10H13O+ 1 149.0961 -1.11
159.0802 C11H11O+ 1 159.0804 -1.33
159.1171 C12H15+ 1 159.1168 1.78
161.1323 C12H17+ 1 161.1325 -1.14
162.0913 C10H12NO+ 1 162.0913 -0.01
163.0758 C10H11O2+ 1 163.0754 2.48
167.0707 C9H11O3+ 1 167.0703 2.72
171.1174 C13H15+ 1 171.1168 3.49
173.0959 C12H13O+ 1 173.0961 -0.9
173.1323 C13H17+ 1 173.1325 -1.3
175.076 C11H11O2+ 1 175.0754 3.96
175.1485 C13H19+ 1 175.1481 2.03
176.1071 C11H14NO+ 1 176.107 0.8
178.1593 C12H20N+ 1 178.159 1.26
183.1165 C14H15+ 1 183.1168 -1.64
185.1326 C14H17+ 1 185.1325 0.72
187.1119 C13H15O+ 1 187.1117 0.71
187.1486 C14H19+ 1 187.1481 2.79
201.1275 C14H17O+ 1 201.1274 0.71
203.1433 C14H19O+ 1 203.143 1.22
205.1585 C14H21O+ 1 205.1587 -1.1
206.1543 C13H20NO+ 1 206.1539 1.94
207.1616 C13H21NO+ 1 207.1618 -0.95
209.1325 C16H17+ 1 209.1325 -0.01
215.1424 C15H19O+ 1 215.143 -3.18
217.1587 C15H21O+ 1 217.1587 -0.14
218.154 C14H20NO+ 1 218.1539 0.15
220.1699 C14H22NO+ 1 220.1696 1.19
223.1485 C17H19+ 1 223.1481 1.46
232.1698 C15H22NO+ 1 232.1696 0.86
233.1334 C18H17+ 1 233.1325 3.82
241.1578 C17H21O+ 1 241.1587 -3.86
251.1434 C18H19O+ 1 251.143 1.44
258.186 C17H24NO+ 1 258.1852 2.84
260.2012 C17H26NO+ 1 260.2009 1.2
269.1537 C18H21O2+ 1 269.1536 0.3
271.1924 C18H25NO+ 1 271.1931 -2.63
272.2009 C18H26NO+ 1 272.2009 0.03
273.2215 C19H29O+ 1 273.2213 0.76
274.2156 C18H28NO+ 1 274.2165 -3.51
279.1383 C19H19O2+ 1 279.138 1.17
286.2167 C19H28NO+ 1 286.2165 0.73
287.1638 C18H23O3+ 1 287.1642 -1.39
288.2328 C19H30NO+ 1 288.2322 2.02
297.1491 C19H21O3+ 1 297.1485 1.94
298.2165 C20H28NO+ 1 298.2165 -0.1
300.2316 C20H30NO+ 1 300.2322 -2.11
316.2273 C20H30NO2+ 1 316.2271 0.77
320.2375 C23H30N+ 1 320.2373 0.82
336.2328 C23H30NO+ 1 336.2322 1.79
339.2327 C23H31O2+ 1 339.2319 2.57
356.2592 C23H34NO2+ 1 356.2584 2.19
364.2272 C24H30NO2+ 1 364.2271 0.18
372.2533 C23H34NO3+ 1 372.2533 -0.07
382.2383 C24H32NO3+ 1 382.2377 1.68
400.2489 C24H34NO4+ 1 400.2482 1.66
418.2587 C24H36NO5+ 1 418.2588 -0.24
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
86.0964 18532.6 58
107.0857 5465.5 17
119.0856 41206.7 130
121.0649 22491.2 71
121.1011 4151.8 13
131.0854 5678.4 18
133.0642 2729.5 8
133.1015 6344.3 20
138.0914 6709.4 21
145.1014 3718.7 11
147.0806 5419.6 17
147.1168 10161 32
149.0959 8342.2 26
159.0802 4057 12
159.1171 15075.5 47
161.1323 17104.7 54
162.0913 7837.7 24
163.0758 2987.8 9
167.0707 4681.2 14
171.1174 2916.6 9
173.0959 2509.5 7
173.1323 16579 52
175.076 2902.1 9
175.1485 11322.8 35
176.1071 24907.4 78
178.1593 8357.7 26
183.1165 4028.4 12
185.1326 18082.1 57
187.1119 7076.8 22
187.1486 5632.2 17
201.1275 12376.2 39
203.1433 17414.1 55
205.1585 5246.5 16
206.1543 16661.4 52
207.1616 3837.3 12
209.1325 2957.1 9
215.1424 4245.8 13
217.1587 3468.1 10
218.154 17393.7 55
220.1699 20701.2 65
223.1485 10528.4 33
232.1698 181790.2 576
233.1334 6053.6 19
241.1578 4023.7 12
251.1434 38986 123
258.186 4551.9 14
260.2012 30875.5 97
269.1537 28679.7 90
271.1924 14266.5 45
272.2009 22342 70
273.2215 20096.9 63
274.2156 5793.5 18
279.1383 11772.8 37
286.2167 54184.1 171
287.1638 14941.4 47
288.2328 14867.7 47
297.1491 13439.3 42
298.2165 26088.1 82
300.2316 7392.6 23
316.2273 315069.1 999
320.2375 6048.7 19
336.2328 9240.9 29
339.2327 2657.7 8
356.2592 10417.9 33
364.2272 38336.5 121
372.2533 4524.3 14
382.2383 59191 187
400.2489 47487.9 150
418.2587 70454.8 223
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