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MassBank Record: MSBNK-HBM4EU-HB003446

Aspochalasin 1; LC-ESI-ITFT; MS2; CE: 40%; R=7500; [M-H]-

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

ACCESSION: MSBNK-HBM4EU-HB003446
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: 417.25152
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 23.546 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$SPLASH: splash10-0udi-0910200000-7a1252ed6df20bd0580b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.0166 C5H4O3- 1 112.0166 -0.13
  113.0241 C5H5O3- 1 113.0244 -2.78
  127.0397 C6H7O3- 1 127.0401 -2.53
  135.1177 C10H15- 1 135.1179 -1.83
  136.0773 C8H10NO- 1 136.0768 3.7
  139.0761 C8H11O2- 1 139.0765 -2.34
  145.0506 C6H9O4- 1 145.0506 -0.48
  154.0869 C8H12NO2- 1 154.0874 -2.67
  180.1025 C10H14NO2- 1 180.103 -2.89
  191.1439 C13H19O- 1 191.1441 -1.25
  199.1495 C15H19- 1 199.1492 1.19
  217.1588 C15H21O- 1 217.1598 -4.52
  232.1696 C15H22NO- 1 232.1707 -4.78
  235.1333 C14H19O3- 1 235.134 -2.67
  243.138 C16H19O2- 1 243.1391 -4.53
  261.1488 C16H21O3- 1 261.1496 -3.23
  354.2429 C23H32NO2- 2 354.2439 -2.81
  372.2537 C23H34NO3- 1 372.2544 -1.99
  398.2329 C24H32NO4- 1 398.2337 -1.95
  416.2435 C24H34NO5- 1 416.2442 -1.85
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  112.0166 8969 16
  113.0241 20486.9 36
  127.0397 11281.7 20
  135.1177 9454.5 17
  136.0773 4110 7
  139.0761 4354.3 7
  145.0506 4166.4 7
  154.0869 555316 999
  180.1025 39883.2 71
  191.1439 3888.7 6
  199.1495 4304 7
  217.1588 29041 52
  232.1696 3511 6
  235.1333 6060.5 10
  243.138 4372.3 7
  261.1488 56235.6 101
  354.2429 5672.1 10
  372.2537 12760.7 22
  398.2329 11570.3 20
  416.2435 215032.9 386
//

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