ACCESSION: MSBNK-LCSB-LU072203
RECORD_TITLE: Octrizole; LC-ESI-QFT; MS2; CE: 45; 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 11824
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11820
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1045753.960937
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: splash10-0c00-9175000000-a091bd77a226b7dcb68d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.33
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 0.34
58.0652 C3H8N+ 1 58.0651 1.33
69.0699 C5H9+ 1 69.0699 1
71.0855 C5H11+ 1 71.0855 -0.69
92.0495 C6H6N+ 1 92.0495 0.32
105.07 C8H9+ 1 105.0699 0.86
107.0491 C7H7O+ 2 107.0491 0
120.0556 C6H6N3+ 2 120.0556 0.16
121.0649 C8H9O+ 2 121.0648 1.01
129.0699 C10H9+ 1 129.0699 0.56
134.0728 C9H10O+ 2 134.0726 1.39
135.0802 C9H11O+ 2 135.0804 -1.53
149.0963 C10H13O+ 2 149.0961 1.72
183.0685 C12H9NO+ 1 183.0679 3.37
184.0757 C12H10NO+ 1 184.0757 0.05
184.2061 C12H26N+ 1 184.206 0.51
209.0958 C15H13O+ 2 209.0961 -1.54
210.0915 C14H12NO+ 1 210.0913 0.54
212.0819 C12H10N3O+ 1 212.0818 0.47
224.1071 C15H14NO+ 1 224.107 0.32
225.1148 C15H15NO+ 1 225.1148 0.01
238.0976 C14H12N3O+ 1 238.0975 0.29
252.1133 C15H14N3O+ 1 252.1131 0.63
253.121 C15H15N3O+ 1 253.121 0.23
324.2073 C20H26N3O+ 1 324.207 0.77
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0024 2038.9 6
55.0542 3329.3 10
57.0699 309977.5 999
58.0652 1601.8 5
69.0699 2486.8 8
71.0855 4753 15
92.0495 6072 19
105.07 2181.9 7
107.0491 1966.6 6
120.0556 12860.6 41
121.0649 4959.5 15
129.0699 3727.2 12
134.0728 3975.5 12
135.0802 4721.6 15
149.0963 2754.1 8
183.0685 2346.2 7
184.0757 5233.8 16
184.2061 3466.2 11
209.0958 2370.6 7
210.0915 13505.6 43
212.0819 197500.1 636
224.1071 9393.6 30
225.1148 4105 13
238.0976 6565.9 21
252.1133 6575.8 21
253.121 28463.2 91
324.2073 193253.9 622
//
