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MassBank Record: MSBNK-LCSB-LU072204

Octrizole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU072204
RECORD_TITLE: Octrizole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 722
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 11782
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11777
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Octrizole
CH$NAME: 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H25N3O
CH$EXACT_MASS: 323.1998
CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3
CH$LINK: CAS 3147-75-9
CH$LINK: KEGG D05232
CH$LINK: PUBCHEM CID:62485
CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56265

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.623 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 324.207
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 519334.28125
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 2.99.2

PK$SPLASH: splash10-0a4i-9340000000-23e2472da7af0945059a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 4.26
  55.0543 C4H7+ 1 55.0542 0.51
  57.0699 C4H9+ 1 57.0699 1.28
  58.0652 C3H8N+ 1 58.0651 0.74
  65.0386 C5H5+ 1 65.0386 0.92
  71.0855 C5H11+ 1 71.0855 -0.8
  79.0542 C6H7+ 1 79.0542 -0.21
  80.0496 C5H6N+ 1 80.0495 1.03
  92.0496 C6H6N+ 1 92.0495 1.23
  93.0337 C6H5O+ 1 93.0335 2.2
  105.0699 C8H9+ 1 105.0699 -0.01
  106.0775 C8H10+ 1 106.0777 -1.84
  107.0493 C7H7O+ 2 107.0491 1.43
  107.0605 C6H7N2+ 1 107.0604 1.12
  111.0442 C4H5N3O+ 1 111.0427 13.34
  120.0558 C6H6N3+ 2 120.0556 1.24
  121.0649 C8H9O+ 2 121.0648 1.27
  129.0699 C10H9+ 1 129.0699 0.56
  133.065 C9H9O+ 2 133.0648 1.27
  134.0727 C9H10O+ 2 134.0726 0.94
  135.0805 C9H11O+ 2 135.0804 0.73
  139.0754 C6H9N3O+ 1 139.074 9.95
  149.0967 C10H13O+ 2 149.0961 4.28
  156.0808 C11H10N+ 1 156.0808 0.46
  166.0657 C12H8N+ 1 166.0651 3.28
  167.0731 C12H9N+ 1 167.073 0.72
  182.0968 C13H12N+ 1 182.0964 2.06
  183.068 C12H9NO+ 1 183.0679 0.7
  184.0761 C12H10NO+ 1 184.0757 2.37
  184.2061 C12H26N+ 1 184.206 0.43
  196.0757 C13H10NO+ 1 196.0757 0.06
  209.0961 C15H13O+ 2 209.0961 0.21
  210.0918 C14H12NO+ 1 210.0913 2.07
  212.0821 C12H10N3O+ 1 212.0818 1.34
  224.1076 C15H14NO+ 1 224.107 2.77
  225.1155 C15H15NO+ 1 225.1148 2.99
  238.0975 C14H12N3O+ 1 238.0975 0.16
  252.1132 C15H14N3O+ 1 252.1131 0.21
  253.1208 C15H15N3O+ 1 253.121 -0.68
  324.2073 C20H26N3O+ 1 324.207 0.68
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0024 2116.2 9
  55.0543 6225.8 28
  57.0699 220878.9 999
  58.0652 3347.9 15
  65.0386 8774.4 39
  71.0855 4852.8 21
  79.0542 2192 9
  80.0496 2001.1 9
  92.0496 57169.9 258
  93.0337 3269.6 14
  105.0699 5977.2 27
  106.0775 2470.9 11
  107.0493 5499.7 24
  107.0605 3150.1 14
  111.0442 5387.5 24
  120.0558 25171.3 113
  121.0649 15120.7 68
  129.0699 5487.6 24
  133.065 7825.8 35
  134.0727 7984.2 36
  135.0805 5047.7 22
  139.0754 2512.2 11
  149.0967 1658.6 7
  156.0808 3942.8 17
  166.0657 3523.5 15
  167.0731 2541 11
  182.0968 3150.4 14
  183.068 6233.3 28
  184.0761 4611.2 20
  184.2061 2732.7 12
  196.0757 2850.4 12
  209.0961 5961 26
  210.0918 24206.9 109
  212.0821 52699.9 238
  224.1076 15309.8 69
  225.1155 1770.5 8
  238.0975 14014.9 63
  252.1132 18259.6 82
  253.1208 11433.2 51
  324.2073 6247.2 28
//

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