ACCESSION: MSBNK-HBM4EU-HB003923
RECORD_TITLE: Aspochalasin 1; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-014i-0037900000-6b6cbcfb27c7ad84d81a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
86.0963 C5H12N+ 1 86.0964 -0.9
119.0851 C9H11+ 1 119.0855 -3.74
121.0649 C8H9O+ 1 121.0648 0.73
161.1322 C12H17+ 1 161.1325 -1.8
162.0917 C10H12NO+ 1 162.0913 2.06
173.1326 C13H17+ 1 173.1325 0.82
175.1475 C13H19+ 1 175.1481 -3.37
176.1068 C11H14NO+ 1 176.107 -1.19
178.1593 C12H20N+ 1 178.159 1.61
206.1537 C13H20NO+ 1 206.1539 -1.39
218.1537 C14H20NO+ 1 218.1539 -0.9
220.1699 C14H22NO+ 1 220.1696 1.4
223.1476 C17H19+ 1 223.1481 -2.16
232.1695 C15H22NO+ 1 232.1696 -0.19
251.1426 C18H19O+ 1 251.143 -1.6
260.2013 C17H26NO+ 1 260.2009 1.55
269.1537 C18H21O2+ 1 269.1536 0.3
271.1924 C18H25NO+ 1 271.1931 -2.4
272.201 C18H26NO+ 1 272.2009 0.25
273.2213 C19H29O+ 1 273.2213 0.2
286.2164 C19H28NO+ 1 286.2165 -0.34
287.1641 C18H23O3+ 1 287.1642 -0.33
288.2319 C19H30NO+ 1 288.2322 -0.95
297.1493 C19H21O3+ 1 297.1485 2.56
298.2167 C20H28NO+ 1 298.2165 0.62
300.2331 C20H30NO+ 1 300.2322 2.97
316.2269 C20H30NO2+ 1 316.2271 -0.59
320.2381 C23H30N+ 1 320.2373 2.72
336.2312 C23H30NO+ 1 336.2322 -2.93
339.2316 C23H31O2+ 1 339.2319 -0.66
356.2581 C23H34NO2+ 1 356.2584 -0.81
364.2274 C24H30NO2+ 1 364.2271 0.68
372.252 C23H34NO3+ 1 372.2533 -3.51
382.2379 C24H32NO3+ 1 382.2377 0.48
400.2483 C24H34NO4+ 1 400.2482 0.22
418.2585 C24H36NO5+ 1 418.2588 -0.82
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
86.0963 6540.2 12
119.0851 4958.2 9
121.0649 5288.9 10
161.1322 5830.1 11
162.0917 4283.2 8
173.1326 3815.1 7
175.1475 4296.7 8
176.1068 5557 10
178.1593 2943.7 5
206.1537 9649.8 18
218.1537 14158.9 27
220.1699 9476.6 18
223.1476 2885.5 5
232.1695 75988.9 145
251.1426 7984.3 15
260.2013 13123.9 25
269.1537 7256.8 13
271.1924 5166.2 9
272.201 8049.2 15
273.2213 13092 25
286.2164 26768.9 51
287.1641 8026 15
288.2319 15417.9 29
297.1493 8631.9 16
298.2167 10190 19
300.2331 4271.6 8
316.2269 374457.4 718
320.2381 4872.6 9
336.2312 6579.4 12
339.2316 2535.5 4
356.2581 20686.7 39
364.2274 44098.8 84
372.252 2411.3 4
382.2379 125048.6 239
400.2483 160853.7 308
418.2585 520878.9 999
//
