ACCESSION: MSBNK-HBM4EU-HB003694
RECORD_TITLE: Cyclopeptin; LC-ESI-ITFT; MS2; CE: 30%; 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 70

CH$NAME: Cyclopeptin
CH$NAME: Cyclopeptine
CH$NAME: 3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₆N₂O₂
CH$EXACT_MASS: 280.1212
CH$SMILES: CN1C(C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
CH$IUPAC: InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)
CH$LINK: CAS 50886-63-0
CH$LINK: CHEBI 71320
CH$LINK: PUBCHEM CID:15649435
CH$LINK: INCHIKEY KSQNKZMAMGACTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22369699

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 16.872 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$FOCUSED_ION: BASE_PEAK 281.1293
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15552322.61621
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$SPLASH: splash10-008a-0900000000-ffb3810017dd652214c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0445 C7H6NO+ 1 120.0444 0.72
  134.0964 C9H12N+ 1 134.0964 0.09
  146.0238 C8H4NO2+ 1 146.0237 1.16
  148.0394 C8H6NO2+ 1 148.0393 0.66
  160.0758 C10H10NO+ 1 160.0757 0.57
  189.0659 C10H9N2O2+ 1 189.0659 0.48
  196.1122 C14H14N+ 1 196.1121 0.7
  281.1289 C17H17N2O2+ 1 281.1285 1.55
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  120.0445 609695.8 750
  134.0964 811831.5 999
  146.0238 198607 244
  148.0394 279317.3 343
  160.0758 71683 88
  189.0659 23324.5 28
  196.1122 42225.4 51
  281.1289 49270.1 60
//