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MassBank Record: MSBNK-HBM4EU-HB004085

Dehydrocyclopeptine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB004085
RECORD_TITLE: Dehydrocyclopeptine; LC-ESI-ITFT; MS2; CE: 60%; 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 7200

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 17.696 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$FOCUSED_ION: BASE_PEAK 279.1136
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9269127.76416
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$SPLASH: splash10-0089-1930000000-c6e20a39f2d09a767712
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.75
  105.07 C8H9+ 1 105.0699 1.51
  115.0544 C9H7+ 1 115.0542 1.54
  117.0576 C8H7N+ 1 117.0573 2.25
  120.0446 C7H6NO+ 1 120.0444 1.96
  130.0653 C9H8N+ 1 130.0651 1.55
  132.0809 C9H10N+ 1 132.0808 1.08
  148.0395 C8H6NO2+ 1 148.0393 1.49
  158.0602 C10H8NO+ 1 158.06 0.77
  160.0758 C10H10NO+ 1 160.0757 0.87
  161.0712 C9H9N2O+ 1 161.0709 1.37
  173.0717 C10H9N2O+ 1 173.0709 4.29
  175.0507 C9H7N2O2+ 1 175.0502 2.77
  186.0556 C11H8NO2+ 1 186.055 3.56
  187.0504 C10H7N2O2+ 1 187.0502 1.05
  194.0966 C14H12N+ 1 194.0964 1.01
  220.0761 C15H10NO+ 1 220.0757 1.91
  222.0916 C15H12NO+ 1 222.0913 1.34
  232.0756 C16H10NO+ 1 232.0757 -0.3
  233.1067 C16H13N2+ 1 233.1073 -2.69
  234.0922 C16H12NO+ 1 234.0913 3.6
  238.0863 C15H12NO2+ 1 238.0863 0.25
  246.0788 C16H10N2O+ 1 246.0788 -0.02
  248.0706 C16H10NO2+ 1 248.0706 -0.15
  251.1176 C16H15N2O+ 1 251.1179 -1.16
  261.1024 C17H13N2O+ 1 261.1022 0.57
  264.0897 C16H12N2O2+ 1 264.0893 1.42
  279.1132 C17H15N2O2+ 1 279.1128 1.47
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  91.0543 365036.8 412
  105.07 15884.7 17
  115.0544 31527.6 35
  117.0576 29805.2 33
  120.0446 672007.6 759
  130.0653 74100 83
  132.0809 883546.6 999
  148.0395 62604.5 70
  158.0602 42328.9 47
  160.0758 22926.3 25
  161.0712 117700.2 133
  173.0717 9011.2 10
  175.0507 10797.9 12
  186.0556 7206.2 8
  187.0504 7148.2 8
  194.0966 20265.7 22
  220.0761 25961.6 29
  222.0916 26641.1 30
  232.0756 11003.6 12
  233.1067 3410 3
  234.0922 4992 5
  238.0863 12075.9 13
  246.0788 15685.7 17
  248.0706 7684.9 8
  251.1176 43964.8 49
  261.1024 95413.8 107
  264.0897 3618.2 4
  279.1132 433420.7 490
//

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