ACCESSION: MSBNK-HBM4EU-HB003447
RECORD_TITLE: Aspochalasin 1; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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-0900100000-47752676f2bd3271d1b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
112.0164 C5H4O3- 1 112.0166 -1.5
113.0241 C5H5O3- 1 113.0244 -2.38
127.0398 C6H7O3- 1 127.0401 -2.29
130.0265 C5H6O4- 1 130.0272 -4.83
135.1175 C10H15- 1 135.1179 -3.3
136.0762 C8H10NO- 1 136.0768 -4.26
139.0761 C8H11O2- 1 139.0765 -2.56
145.0505 C6H9O4- 1 145.0506 -1
154.0869 C8H12NO2- 1 154.0874 -2.97
180.1024 C10H14NO2- 1 180.103 -3.57
199.1486 C15H19- 1 199.1492 -3.11
217.1588 C15H21O- 1 217.1598 -4.66
235.1331 C14H19O3- 1 235.134 -3.64
243.1391 C16H19O2- 1 243.1391 0.3
270.184 C15H26O4- 1 270.1837 1.37
288.194 C15H28O5- 1 288.1942 -0.64
354.2426 C23H32NO2- 2 354.2439 -3.5
372.2538 C23H34NO3- 1 372.2544 -1.75
416.2442 C24H34NO5- 1 416.2442 -0.16
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
112.0164 11455.2 20
113.0241 16297.3 28
127.0398 15405.1 27
130.0265 5443.3 9
135.1175 3950.7 7
136.0762 6921 12
139.0761 6636.5 11
145.0505 7425 13
154.0869 562138.7 999
180.1024 47370.5 84
199.1486 3750.7 6
217.1588 24633.3 43
235.1331 5099.5 9
243.1391 4366.7 7
270.184 3137.4 5
288.194 6799.2 12
354.2426 7787.6 13
372.2538 9306.7 16
416.2442 88448.7 157
//
