MassBank Record: MSBNK-Eawag-EA028307
ACCESSION: MSBNK-Eawag-EA028307
RECORD_TITLE: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 283
CH$NAME: Irgarol-descyclopropyl
CH$NAME: 2-N-tert-butyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H15N5S
CH$EXACT_MASS: 213.1048
CH$SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
CH$LINK: CHEBI
51079
CH$LINK: PUBCHEM
CID:13019211
CH$LINK: INCHIKEY
MWWBDLRPMWTLRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13907085
CH$LINK: COMPTOX
DTXSID10891446
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 214.1125
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-066r-9700000000-1f7cda70cd96e9e29269
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0701 C4H9+ 1 57.0699 4.61
68.0243 C2H2N3+ 1 68.0243 -0.35
74.0059 C2H4NS+ 1 74.0059 0.18
85.0509 C2H5N4+ 1 85.0509 -0.03
91.0324 C2H7N2S+ 1 91.0324 -0.17
110.0461 C3H4N5+ 1 110.0461 0.17
116.0276 C3H6N3S+ 1 116.0277 -0.64
158.0497 C4H8N5S+ 1 158.0495 1.31
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
57.0701 183693.7 38
68.0243 4824520 999
74.0059 1799454.4 372
85.0509 3302319.2 683
91.0324 469006.6 97
110.0461 1484910.4 307
116.0276 2375731.8 491
158.0497 4775352.2 988
//