MassBank MassBank Search Contents Download

MassBank Record: MSBNK-HBM4EU-HB003448

Aspochalasin 1; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB003448
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: 417.25152
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 NEGATIVE
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 23.546 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$FOCUSED_ION: BASE_PEAK 476.2652
MS$FOCUSED_ION: PRECURSOR_M/Z 416.2442
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5004883.491699
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$SPLASH: splash10-0udi-0900000000-24498ce7ead6f53e289a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.1811 H25O3- 1 73.1809 2.15
  112.0164 C5H4O3- 1 112.0166 -1.7
  113.0242 C5H5O3- 1 113.0244 -1.77
  127.0398 C6H7O3- 1 127.0401 -2.11
  130.027 C5H6O4- 1 130.0272 -0.84
  136.0767 C8H10NO- 1 136.0768 -0.34
  145.0503 C6H9O4- 1 145.0506 -2.37
  154.087 C8H12NO2- 1 154.0874 -2.48
  180.1023 C10H14NO2- 1 180.103 -3.74
  191.1437 C13H19O- 1 191.1441 -2.21
  217.159 C15H21O- 1 217.1598 -3.67
  232.1714 C15H22NO- 1 232.1707 3.24
  235.1338 C14H19O3- 1 235.134 -0.59
  261.1487 C16H21O3- 1 261.1496 -3.58
  270.1841 C15H26O4- 1 270.1837 1.82
  288.1955 C15H28O5- 2 288.1942 4.55
  354.2427 C23H32NO2- 2 354.2439 -3.33
  372.2537 C23H34NO3- 1 372.2544 -1.83
  416.2437 C24H34NO5- 1 416.2442 -1.41
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  73.1811 4098.1 7
  112.0164 13000.5 24
  113.0242 16906.6 32
  127.0398 18785 35
  130.027 9272.9 17
  136.0767 8988.3 17
  145.0503 5829.9 11
  154.087 525275.2 999
  180.1023 36316.5 69
  191.1437 8100.1 15
  217.159 13814.9 26
  232.1714 6713.2 12
  235.1338 5034 9
  261.1487 30856.6 58
  270.1841 4314.4 8
  288.1955 4975.3 9
  354.2427 8645.4 16
  372.2537 5114 9
  416.2437 47866 91
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo