ACCESSION: MSBNK-HBM4EU-HB003919
RECORD_TITLE: Asperphenamate; 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 131

CH$NAME: Asperphenamate
CH$NAME: (2-benzamido-3-phenylpropyl) 2-benzamido-3-phenylpropanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₂H₃₀N₂O₄
CH$EXACT_MASS: 506.2206
CH$SMILES: C1=CC=C(C=C1)CC(COC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)
CH$LINK: CAS 63631-36-7
CH$LINK: PUBCHEM CID:328238
CH$LINK: INCHIKEY CVULDJMCSSACEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 290710
CH$LINK: COMPTOX DTXSID80979841

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 23.956 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$FOCUSED_ION: BASE_PEAK 507.228
MS$FOCUSED_ION: PRECURSOR_M/Z 507.2278
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6469696.260986
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$SPLASH: splash10-052r-0980000000-18dcf5ef54f4b806eab7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0335 C7H5O+ 1 105.0335 0.28
  117.0699 C9H9+ 1 117.0699 0.05
  122.06 C7H8NO+ 1 122.06 -0.59
  134.0961 C9H12N+ 1 134.0964 -2.38
  224.106 C15H14NO+ 1 224.107 -4.55
  238.1226 C16H16NO+ 1 238.1226 -0.27
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  105.0335 58677.7 649
  117.0699 31887.7 353
  122.06 13550.1 150
  134.0961 2181.3 24
  224.106 4461.8 49
  238.1226 90237.7 999
//