ACCESSION: MSBNK-HBM4EU-HB003703
RECORD_TITLE: Dehydrocyclopeptine; 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 72

CH$NAME: Dehydrocyclopeptine
CH$NAME: 1H-1,4-Benzodiazepine-2,5-dione, 3-benzylidene-3,4-dihydro-4-methyl-
CH$NAME: 3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₄N₂O₂
CH$EXACT_MASS: 278.1055
CH$SMILES: CN1C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C1=O
CH$IUPAC: InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)
CH$LINK: CAS 31965-37-4
CH$LINK: PUBCHEM CID:92282
CH$LINK: INCHIKEY FYVKHLSOIIPVEH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83316
CH$LINK: COMPTOX DTXSID10953851

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 17.684 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$FOCUSED_ION: BASE_PEAK 279.1134
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10369763.57202
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$SPLASH: splash10-008c-2900000000-6ae75412cb243c0d8601
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0258 C3H4O+ 1 56.0257 1.68
  56.0831 CH12O2+ 1 56.0832 -1.73
  91.0543 C7H7+ 1 91.0542 0.4
  120.0445 C7H6NO+ 1 120.0444 1.29
  130.0652 C9H8N+ 1 130.0651 0.94
  132.0808 C9H10N+ 1 132.0808 0.51
  148.0395 C8H6NO2+ 1 148.0393 1.48
  161.0711 C9H9N2O+ 1 161.0709 0.79
  194.0964 C14H12N+ 1 194.0964 0.05
  222.0915 C15H12NO+ 1 222.0913 0.83
  261.1019 C17H13N2O+ 1 261.1022 -1.29
  279.1132 C17H15N2O2+ 1 279.1128 1.28
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0258 2552.4 6
  56.0831 1968.8 5
  91.0543 300360.7 770
  120.0445 374365.5 960
  130.0652 79385.5 203
  132.0808 389425.8 999
  148.0395 30654.2 78
  161.0711 45985.1 117
  194.0964 11773.7 30
  222.0915 8120.9 20
  261.1019 30541.5 78
  279.1132 35381.4 90
//