MassBank Record: MSBNK-Athens_Univ-AU262306
ACCESSION: MSBNK-Athens_Univ-AU262306
RECORD_TITLE: Chlorpropham; LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.8 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2623
CH$NAME: Chlorpropham
CH$NAME: propan-2-yl N-(3-chlorophenyl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12ClNO2
CH$EXACT_MASS: 213.0556563
CH$SMILES: CC(C)OC(=O)NC1=CC(Cl)=CC=C1
CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
CH$LINK: CAS
101-21-3
CH$LINK: CHEBI
34630
CH$LINK: KEGG
C14506
CH$LINK: PUBCHEM
CID:2728
CH$LINK: INCHIKEY
CWJSHJJYOPWUGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2627
CH$LINK: COMPTOX
DTXSID7020764
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.5-27.8 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.805 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 102.1286
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0629
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0uk9-0900000000-b6f259ef503f0147ebb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0263 C5H7ClN+ 2 116.0262 1.48
124.0858 C8H12O+ 1 124.0883 -19.71
126.0097 C6H5ClN+ 2 126.0105 -6.22
127.0136 C5[13]CH5ClN+ 1 127.0144 -6.48
128.0067 C6H5[37]ClN+ 1 128.0081 -11.28
128.0259 C6H7ClN+ 2 128.0262 -2.08
129.0085 C6H6ClO+ 1 129.0102 -13.28
130.0223 C6H7[37]ClN+ 1 130.0238 -11.22
139.0053 C9HNO+ 1 139.0053 0.38
144.0572 C10H8O+ 2 144.057 1.65
154.0042 C7H5ClNO+ 2 154.0054 -7.89
155.0073 C6[13]CH5ClNO+ 1 155.0093 -12.82
156.0012 C7H5[37]ClNO+ 1 156.003 -11.65
157.0045 C7H6ClO2+ 1 157.0051 -3.45
172.0147 C7H7ClNO2+ 1 172.016 -7.25
173.019 C6[13]CH7ClNO2+ 1 173.0199 -5.15
174.0116 C7H7[37]ClNO2+ 1 174.0136 -11.44
175.015 C10H6ClN+ 1 175.0183 -19.16
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
116.0263 328 10
124.0858 1280 41
126.0097 10008 321
127.0136 380 12
128.0067 2600 83
128.0259 792 25
129.0085 512 16
130.0223 324 10
139.0053 808 25
144.0572 956 30
154.0042 31068 999
155.0073 1208 38
156.0012 6100 196
157.0045 648 20
172.0147 24832 798
173.019 1888 60
174.0116 5060 162
175.015 344 11
//