ACCESSION: MSBNK-LCSB-LU076305
RECORD_TITLE: 2,2`-(3-Chlorophenylimino)diethanol; LC-ESI-QFT; MS2; CE: 75; 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 763
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8109
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8107
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2,2'-(3-Chlorophenylimino)diethanol
CH$NAME: 3-Chloro-N,N-bis(2-hydroxyethyl)aniline
CH$NAME: 2-[3-chloro-N-(2-hydroxyethyl)anilino]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H14ClNO2
CH$EXACT_MASS: 215.0713
CH$SMILES: OCCN(CCO)C1=CC(Cl)=CC=C1
CH$IUPAC: InChI=1S/C10H14ClNO2/c11-9-2-1-3-10(8-9)12(4-6-13)5-7-14/h1-3,8,13-14H,4-7H2
CH$LINK: CAS
92-00-2
CH$LINK: PUBCHEM
CID:66688
CH$LINK: INCHIKEY
MVQUJEUCFOGFJU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
60054
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 15.559 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 216.0786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5624919.3125
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: splash10-0gb9-0900000000-dcc2607451c545d347ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.08
53.0386 C4H5+ 1 53.0386 -0.04
75.0229 C6H3+ 1 75.0229 -0.32
77.0386 C6H5+ 1 77.0386 0.86
86.9996 C4H4Cl+ 1 86.9996 -0.44
91.0542 C7H7+ 1 91.0542 0.06
92.062 C7H8+ 1 92.0621 -0.18
93.0574 C6H7N+ 1 93.0573 0.68
95.0492 C6H7O+ 2 95.0491 0.21
98.9996 C5H4Cl+ 1 98.9996 0.11
102.0464 C8H6+ 1 102.0464 0.05
103.0543 C8H7+ 1 103.0542 0.45
104.0494 C7H6N+ 1 104.0495 -0.3
105.0573 C7H7N+ 1 105.0573 0.02
106.0652 C7H8N+ 1 106.0651 0.85
109.0647 C7H9O+ 2 109.0648 -0.9
110.9994 C6H4Cl+ 1 110.9996 -1.46
112.0074 C6H5Cl+ 1 112.0074 0.15
113.0153 C6H6Cl+ 1 113.0153 0.12
115.0542 C9H7+ 1 115.0542 -0.34
116.0497 C8H6N+ 1 116.0495 2.35
117.0573 C8H7N+ 1 117.0573 0.21
118.0651 C8H8N+ 1 118.0651 -0.02
119.073 C8H9N+ 1 119.073 0.08
125.0153 C7H6Cl+ 1 125.0153 0.39
126.0106 C6H5ClN+ 2 126.0105 0.49
127.0184 C6H6ClN+ 2 127.0183 0.51
127.0308 C7H8Cl+ 1 127.0309 -0.53
128.0261 C6H7ClN+ 2 128.0262 -0.06
129.0102 C6H6ClO+ 1 129.0102 0.01
130.0651 C9H8N+ 1 130.0651 0.17
131.0731 C9H9N+ 1 131.073 1.01
132.0808 C9H10N+ 1 132.0808 0.22
134.0601 C8H8NO+ 1 134.06 0.22
137.0154 C8H6Cl+ 1 137.0153 1.13
138.0105 C7H5ClN+ 2 138.0105 0.16
139.0058 C9HNO+ 1 139.0053 4.14
140.0262 C7H7ClN+ 2 140.0262 0.07
143.0729 C10H9N+ 2 143.073 -0.48
144.0808 C10H10N+ 1 144.0808 0.06
145.0886 C10H11N+ 1 145.0886 -0.03
151.0184 C8H6ClN+ 1 151.0183 0.29
152.0262 C8H7ClN+ 1 152.0262 0.11
153.034 C8H8ClN+ 1 153.034 0.03
154.0418 C8H9ClN+ 1 154.0418 -0.06
164.026 C9H7ClN+ 1 164.0262 -0.83
165.034 C9H8ClN+ 1 165.034 0.12
166.0419 C9H9ClN+ 1 166.0418 0.68
172.0516 C8H11ClNO+ 1 172.0524 -4.24
178.042 C10H9ClN+ 1 178.0418 1.15
180.0575 C10H11ClN+ 1 180.0575 0.23
198.0681 C10H13ClNO+ 1 198.068 0.5
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
51.023 2104.6 2
53.0386 7449.3 7
75.0229 3101.3 3
77.0386 3912.6 3
86.9996 7373 7
91.0542 86807.1 87
92.062 41660.4 42
93.0574 53945.5 54
95.0492 24632.5 24
98.9996 5478 5
102.0464 7846.2 7
103.0543 27987.7 28
104.0494 120116.3 121
105.0573 6378.4 6
106.0652 3095.3 3
109.0647 3382.3 3
110.9994 4311.4 4
112.0074 20748.4 20
113.0153 7810.5 7
115.0542 6685.6 6
116.0497 2756.8 2
117.0573 117899.9 119
118.0651 988765.9 999
119.073 943339.2 953
125.0153 9346.9 9
126.0106 22874.5 23
127.0184 31136.2 31
127.0308 2689.8 2
128.0261 41668 42
129.0102 36250.3 36
130.0651 112535.6 113
131.0731 2458.7 2
132.0808 252292.7 254
134.0601 2018.6 2
137.0154 5046.4 5
138.0105 57569.4 58
139.0058 45049.1 45
140.0262 573451.6 579
143.0729 11230.1 11
144.0808 112795 113
145.0886 52299.9 52
151.0184 20850.6 21
152.0262 169536.8 171
153.034 134059.7 135
154.0418 983713.8 993
164.026 26768.9 27
165.034 4270.3 4
166.0419 5469.8 5
172.0516 3220.4 3
178.042 4719.8 4
180.0575 12202 12
198.0681 7603.9 7
//
