ACCESSION: MSBNK-HBM4EU-HB003921
RECORD_TITLE: Aspochalasin 1; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-014i-0000900000-0fc2a7d9b99ca56ad1ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  204.0868 C8H14NO5+ 1 204.0866 0.52
  316.2271 C20H30NO2+ 1 316.2271 -0.01
  382.2368 C24H32NO3+ 1 382.2377 -2.4
  400.2488 C24H34NO4+ 1 400.2482 1.36
  418.2586 C24H36NO5+ 1 418.2588 -0.53
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  204.0868 3520.8 3
  316.2271 107675.1 92
  382.2368 8190.9 7
  400.2488 79521.3 68
  418.2586 1165521.4 999
//